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Chemical ID: 4934147

Chemical ID:

4934147

Name [?]:

5,5-dimethyl-3-phenylsulfonyl-2,6-dioxabicyclo[5.4.0]undeca-3,8,10,12-tetraene

SMILES [?]:

CC1(C=C(Oc2ccccc2O1)S(=O)(=O)c3ccccc3)C

InChi [?]:

InChI=1/C17H16O4S/c1-17(2)12-16(20-14-10-6-7-11-15(14)21-17)22(18,19)13-8-4-3-5-9-13/h3-12H,1-2H3

InChi Info:

AuxInfo=1/0/N:1,22,19,18,20,8,9,17,21,7,10,3,16,6,11,4,2,14,15,5,12,13/E:(1,2)(4,5)(8,9)(18,19)/CRV:22.6/rA:22nCCCCOCCCCCCOSOOCCCCCCC/rB:s1;s2;d3;s4;s5;s6;d7;s8;d9;d6s10;s2s11;s4;d13;d13;s13;s16;d17;s18;d19;d16s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₆O₄S
All Atoms:	22
Heavy Atoms:	22
Chiral Atoms:	0

ZAP Information [?]

Total:	9.02759
Area:	474.903
Solvation:	-2.84499
Coulombic:	-24.6544

Bond Count [?]

All:	24
Single:	15
Double:	9
Rotors:	2
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	316.373
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	3.7
LogP (Chemaxon):	3.51

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