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Chemical ID: 5388097
Chemical ID:
5388097
Name [?]:
3-[(2,3-dimethylcyclohexyl)sulfamoyl]benzoic acid
SMILES [?]:
CC1CCCC(C1C)NS(=O)(=O)c2cccc(c2)C(=O)O
InChi [?]:
InChI=1/C15H21NO4S/c1-10-5-3-8-14(11(10)2)16-21(19,20)13-7-4-6-12(9-13)15(17)18/h4,6-7,9-11,14,16H,3,5,8H2,1-2H3,(H,17,18)
InChi Info:
AuxInfo=1/1/N:1,8,4,15,3,16,14,5,18,2,7,17,13,6,19,9,20,21,11,12,10/E:(17,18)(19,20)/CRV:21.6/rA:21cCCCCCCCCNSOOCCCCCCCOO/rB:s1;s2;s3;s4;s5;s2s6;s7;s6;s9;d10;d10;s10;s13;d14;s15;d16;d13s17;s17;d19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H21NO4S |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 3 |
ZAP Information [?]
Total: | 9.42932 |
Area: | 481.319 |
Solvation: | -2.60366 |
Coulombic: | -40.9403 |
Bond Count [?]
All: | 22 |
Single: | 16 |
Double: | 6 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 311.398 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 3.12 |
LogP (Chemaxon): | 2.76 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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