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Chemical ID: 6688106

c1ccc(cc1)CSCC(C(=O)Oc2c(c(c(c(c2F)F)F)F)F)NC(=O)OCC3c4ccccc4-c5c3cccc5

Chemical ID:

6688106

Name [?]:

(2,3,4,5,6-pentafluorophenyl) 3-benzylsulfanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate

SMILES [?]:

c1ccc(cc1)CSCC(C(=O)Oc2c(c(c(c(c2F)F)F)F)F)NC(=O)OCC3c4ccccc4-c5c3cccc5

InChi [?]:

InChI=1/C31H22F5NO4S/c32-24-25(33)27(35)29(28(36)26(24)34)41-30(38)23(16-42-15-17-8-2-1-3-9-17)37-31(39)40-14-22-20-12-6-4-10-18(20)19-11-5-7-13-21(19)22/h1-13,22-23H,14-16H2,(H,37,39)

InChi Info:

AuxInfo=1/1/N:1,2,6,34,41,33,40,3,5,35,42,32,39,29,7,9,4,36,37,31,38,30,10,17,16,18,15,19,14,11,26,22,23,21,24,20,25,12,27,28,13,8/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(18,19)(20,21)(25,26)(27,28)(33,34)(35,36)/rA:42cCCCCCCCSCCCOOCCCCCCFFFFFNCOOCCCCCCCCCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;d11;s11;s13;s14;d15;s16;d17;d14s18;s19;s18;s17;s16;s15;s10;s25;d26;s26;s28;s29;s30;s31;d32;s33;d34;d31s35;s36;s30s37;d38;s39;d40;d37s41;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₃₁H₂₂F₅NO₄S
All Atoms:	42
Heavy Atoms:	42
Chiral Atoms:	1

ZAP Information [?]

Total:	12.4914
Area:	825.185
Solvation:	-8.13821
Coulombic:	-70.6043

Bond Count [?]

All:	46
Single:	32
Double:	14
Rotors:	12
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	599.569
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	7.81
LogP (Chemaxon):	7.61

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value