Chemical ID: 4273715

c1ccc(c(c1)C(=O)O)SCC(=O)O
Chemical ID:
4273715
Name [?]:
2-(carboxymethylsulfanyl)benzoic acid
SMILES [?]:
c1ccc(c(c1)C(=O)O)SCC(=O)O
InChi [?]:
InChI=1/C9H8O4S/c10-8(11)5-14-7-4-2-1-3-6(7)9(12)13/h1-4H,5H2,(H,10,11)(H,12,13)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,11,5,4,12,7,13,14,8,9,10/E:(10,11)(12,13)/rA:14nCCCCCCCOOSCCOO/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s4;s10;s11;d12;s12;/rC:;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C9H8O4S
All Atoms:14
Heavy Atoms:14
Chiral Atoms:0
ZAP Information [?]
Total:5.83006
Area:373.123
Solvation:-3.49801
Coulombic:-53.6994
Bond Count [?]
All:14
Single:9
Double:5
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:212.223
H-Bond Donors:2
H-Bond Acceptors:4
XLogP:1.5
LogP (Chemaxon):1.44

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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