3-(carboxymethylsulfanyl)benzoic acid

C9H8O4S — CID 747735

IUPAC3-(carboxymethylsulfanyl)benzoic acid
SMILESO=C(O)CSc1cccc(C(=O)O)c1
InChIInChI=1S/C9H8O4S/c10-8(11)5-14-7-3-1-2-6(4-7)9(12)13/h1-4H,5H2,(H,10,11)(H,12,13)
InChIKeyVJVWEEPBMVCKCV-UHFFFAOYSA-N
MW212.23 g/mol
LogP1.56
Rot. Bonds4

About 3-(carboxymethylsulfanyl)benzoic acid

3-(carboxymethylsulfanyl)benzoic acid (PubChem CID 747735) has the molecular formula C9H8O4S and a molecular weight of 212.23 g/mol. Its IUPAC name is 3-(carboxymethylsulfanyl)benzoic acid.

Molecular Properties

Compound Name3-(carboxymethylsulfanyl)benzoic acid
PubChem CID747735
Molecular FormulaC9H8O4S
Molecular Weight212.23 g/mol
Exact Mass212.01
IUPAC Name3-(carboxymethylsulfanyl)benzoic acid
SMILESO=C(O)CSc1cccc(C(=O)O)c1
InChIInChI=1S/C9H8O4S/c10-8(11)5-14-7-3-1-2-6(4-7)9(12)13/h1-4H,5H2,(H,10,11)(H,12,13)
InChIKeyVJVWEEPBMVCKCV-UHFFFAOYSA-N
XLogP1.56
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.23
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(carboxymethylsulfanyl)benzoic acid?
The IUPAC name of 3-(carboxymethylsulfanyl)benzoic acid (CID 747735) is 3-(carboxymethylsulfanyl)benzoic acid.
What is the SMILES notation for 3-(carboxymethylsulfanyl)benzoic acid?
The canonical SMILES for 3-(carboxymethylsulfanyl)benzoic acid is O=C(O)CSc1cccc(C(=O)O)c1.
What is the InChIKey of 3-(carboxymethylsulfanyl)benzoic acid?
The InChIKey is VJVWEEPBMVCKCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O4S/c10-8(11)5-14-7-3-1-2-6(4-7)9(12)13/h1-4H,5H2,(H,10,11)(H,12,13).
What are the key properties of 3-(carboxymethylsulfanyl)benzoic acid?
3-(carboxymethylsulfanyl)benzoic acid has a molecular weight of 212.23 g/mol, XLogP of 1.56, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(carboxymethylsulfanyl)benzoic acid is sourced from PubChem (CID 747735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).