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Chemical ID: 5482627

CN(C1CCCCC1)S(=O)(=O)c2cccc(c2)C(=O)OCc3cc(cc4c3OCOC4)[N+](=O)[O-]

Chemical ID:

5482627

Name [?]:

(9-nitro-3,5-dioxabicyclo[4.4.0]deca-6,8,10-trien-7-yl)methyl 3-(cyclohexyl-methyl-sulfamoyl)benzoate

SMILES [?]:

CN(C1CCCCC1)S(=O)(=O)c2cccc(c2)C(=O)OCc3cc(cc4c3OCOC4)[N+](=O)[O-]

InChi [?]:

InChI=1/C23H26N2O8S/c1-24(19-7-3-2-4-8-19)34(29,30)21-9-5-6-16(12-21)23(26)32-14-18-11-20(25(27)28)10-17-13-31-15-33-22(17)18/h5-6,9-12,19H,2-4,7-8,13-15H2,1H3

InChi Info:

AuxInfo=1/0/N:1,6,5,7,14,15,4,8,13,25,23,17,31,21,29,16,26,22,3,24,12,27,18,2,32,19,33,34,10,11,30,20,28,9/E:(3,4)(7,8)(27,28)(29,30)/CRV:25.5,34.6/rA:34cCNCCCCCCSOOCCCCCCCOOCCCCCCCOCOCN+OO-/rB:s1;s2;s3;s4;s5;s6;s3s7;s2;d9;d9;s9;s12;d13;s14;d15;d12s16;s16;d18;s18;s20;s21;s22;d23;s24;d25;d22s26;s27;s28;s29;s26s30;s24;d32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₆N₂O₈S
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	1

ZAP Information [?]

Total:	7.2857
Area:	704.722
Solvation:	-10.3324
Coulombic:	-54.4488

Bond Count [?]

All:	37
Single:	27
Double:	10
Rotors:	8
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	490.527
H-Bond Donors:	0
H-Bond Acceptors:	10
XLogP:	3.9
LogP (Chemaxon):	3.72

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value