Chemical ID: 6705198

c1ccc(c(c1)C(=O)[O-])SCC(=O)[O-]
Chemical ID:
6705198
Name [?]:
2-(carboxylatomethylsulfanyl)benzoate
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)/p-2
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:14nCCCCCCCOO-SCCOO-/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s4;s10;s11;d12;s12;/rC:;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C9H6O4S-2
All Atoms:14
Heavy Atoms:14
Chiral Atoms:0
ZAP Information [?]
Total:-102.462
Area:368.722
Solvation:-111.68
Coulombic:28.1386
Bond Count [?]
All:14
Single:9
Double:5
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:210.208
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:0.53
LogP (Chemaxon):1.44

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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