(2-carboxyphenyl)methanesulfinate

C8H7O4S- — CID 57244136

IUPAC(2-carboxyphenyl)methanesulfinate
SMILESO=C(O)c1ccccc1CS(=O)[O-]
InChIInChI=1S/C8H8O4S/c9-8(10)7-4-2-1-3-6(7)5-13(11)12/h1-4H,5H2,(H,9,10)(H,11,12)/p-1
InChIKeyYRCJPTSZDMSULH-UHFFFAOYSA-M
MW199.21 g/mol
LogP0.76
Rot. Bonds3

About (2-carboxyphenyl)methanesulfinate

(2-carboxyphenyl)methanesulfinate (PubChem CID 57244136) has the molecular formula C8H7O4S- and a molecular weight of 199.21 g/mol. Its IUPAC name is (2-carboxyphenyl)methanesulfinate.

Molecular Properties

Compound Name(2-carboxyphenyl)methanesulfinate
PubChem CID57244136
Molecular FormulaC8H7O4S-
Molecular Weight199.21 g/mol
Exact Mass199.01
IUPAC Name(2-carboxyphenyl)methanesulfinate
SMILESO=C(O)c1ccccc1CS(=O)[O-]
InChIInChI=1S/C8H8O4S/c9-8(10)7-4-2-1-3-6(7)5-13(11)12/h1-4H,5H2,(H,9,10)(H,11,12)/p-1
InChIKeyYRCJPTSZDMSULH-UHFFFAOYSA-M
XLogP0.76
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

(2-carbonochloridoylphenyl)methanesulfinate
CID 175248926
2-(tert-butylsulfinylmethyl)benzoic acid
CID 61302749
(3-carboxy-2-methyl-5-phenylphenyl)methanesulfinate
CID 174624461
2-ethylbenzoic acid;tungsten
CID 23518478
2-[(4-benzylphenyl)methyl]benzoic acid
CID 150682144
2-[(3-methylphenyl)sulfinylmethyl]benzoic acid
CID 61303781
2-[(2-methoxyphenyl)sulfinylmethyl]benzoic acid
CID 61290747
2-prop-2-enylbenzoic acid
CID 2752991
2-(ethylsulfanylmethyl)benzoic acid
CID 12757760
2-[(2-amino-2-oxoethyl)sulfanylmethyl]benzoic acid
CID 82177510
2-[[4-(aminomethyl)phenyl]methyl]benzoic acid
CID 19794414
2-(2-oxobutyl)benzoic acid
CID 12758327

Frequently Asked Questions

What is the IUPAC name of (2-carboxyphenyl)methanesulfinate?
The IUPAC name of (2-carboxyphenyl)methanesulfinate (CID 57244136) is (2-carboxyphenyl)methanesulfinate.
What is the SMILES notation for (2-carboxyphenyl)methanesulfinate?
The canonical SMILES for (2-carboxyphenyl)methanesulfinate is O=C(O)c1ccccc1CS(=O)[O-].
What is the InChIKey of (2-carboxyphenyl)methanesulfinate?
The InChIKey is YRCJPTSZDMSULH-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H8O4S/c9-8(10)7-4-2-1-3-6(7)5-13(11)12/h1-4H,5H2,(H,9,10)(H,11,12)/p-1.
What are the key properties of (2-carboxyphenyl)methanesulfinate?
(2-carboxyphenyl)methanesulfinate has a molecular weight of 199.21 g/mol, XLogP of 0.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-carboxyphenyl)methanesulfinate is sourced from PubChem (CID 57244136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).