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Chemical ID: 5206745
Chemical ID:
5206745
Name [?]:
2-(2-carboxyphenyl)sulfanylbenzoic acid
SMILES [?]:
c1ccc(c(c1)C(=O)O)Sc2ccccc2C(=O)O
InChi [?]:
InChI=1/C14H10O4S/c15-13(16)9-5-1-3-7-11(9)19-12-8-4-2-6-10(12)14(17)18/h1-8H,(H,15,16)(H,17,18)
InChi Info:
AuxInfo=1/1/N:1,14,2,13,6,15,3,12,5,16,4,11,7,17,8,9,18,19,10/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16,17,18)/gE:(1,2)/rA:19nCCCCCCCOOSCCCCCCCOO/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s4;s10;s11;d12;s13;d14;d11s15;s16;d17;s17;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H10O4S |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.70666 |
Area: | 427.075 |
Solvation: | -2.97023 |
Coulombic: | -57.0102 |
Bond Count [?]
All: | 20 |
Single: | 12 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 274.293 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 3.45 |
LogP (Chemaxon): | 3.59 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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