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Chemical ID: 4767174
Chemical ID:
4767174
Name [?]:
2-(4-methoxyphenyl)sulfinylbenzoic acid
SMILES [?]:
COc1ccc(cc1)S(=O)c2ccccc2C(=O)O
InChi [?]:
InChI=1/C14H12O4S/c1-18-10-6-8-11(9-7-10)19(17)13-5-3-2-4-12(13)14(15)16/h2-9H,1H3,(H,15,16)
InChi Info:
AuxInfo=1/1/N:1,14,13,15,12,4,8,5,7,3,6,16,11,17,18,19,10,2,9/E:(6,7)(8,9)(15,16)/rA:19cCOCCCCCCSOCCCCCCCOO/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s9;s11;d12;s13;d14;d11s15;s16;d17;s17;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H12O4S |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.41737 |
Area: | 434.283 |
Solvation: | -3.43971 |
Coulombic: | -40.8018 |
Bond Count [?]
All: | 20 |
Single: | 12 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 276.309 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 1.72 |
LogP (Chemaxon): | 1.85 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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