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Chemical ID: 7371963
Chemical ID:
7371963
Name [?]:
3-(4-isopropylphenyl)sulfonylaminobenzoic acid
SMILES [?]:
CC(C)c1ccc(cc1)S(=O)(=O)Nc2cccc(c2)C(=O)O
InChi [?]:
InChI=1/C16H17NO4S/c1-11(2)12-6-8-15(9-7-12)22(20,21)17-14-5-3-4-13(10-14)16(18)19/h3-11,17H,1-2H3,(H,18,19)
InChi Info:
AuxInfo=1/1/N:1,3,16,17,15,5,9,6,8,19,2,4,18,14,7,20,13,21,22,11,12,10/E:(1,2)(6,7)(8,9)(18,19)(20,21)/CRV:22.6/rA:22nCCCCCCCCCSOONCCCCCCCOO/rB:s1;s2;s2;s4;d5;s6;d7;d4s8;s7;d10;d10;s10;s13;s14;d15;s16;d17;d14s18;s18;d20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H17NO4S |
All Atoms: | 39 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.84158 |
Area: | 498.303 |
Solvation: | -2.616 |
Coulombic: | -41.3454 |
Bond Count [?]
All: | 23 |
Single: | 14 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 319.377 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 3.73 |
LogP (Chemaxon): | 3.32 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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