(3-carboxy-2-methyl-5-phenylphenyl)methanesulfinate

C15H13O4S- — CID 174624461

IUPAC(3-carboxy-2-methyl-5-phenylphenyl)methanesulfinate
SMILESCc1c(CS(=O)[O-])cc(-c2ccccc2)cc1C(=O)O
InChIInChI=1S/C15H14O4S/c1-10-13(9-20(18)19)7-12(8-14(10)15(16)17)11-5-3-2-4-6-11/h2-8H,9H2,1H3,(H,16,17)(H,18,19)/p-1
InChIKeySVFOOPVPLXZSFE-UHFFFAOYSA-M
MW289.33 g/mol
LogP2.74
Rot. Bonds4

About (3-carboxy-2-methyl-5-phenylphenyl)methanesulfinate

(3-carboxy-2-methyl-5-phenylphenyl)methanesulfinate (PubChem CID 174624461) has the molecular formula C15H13O4S- and a molecular weight of 289.33 g/mol. Its IUPAC name is (3-carboxy-2-methyl-5-phenylphenyl)methanesulfinate.

Molecular Properties

Compound Name(3-carboxy-2-methyl-5-phenylphenyl)methanesulfinate
PubChem CID174624461
Molecular FormulaC15H13O4S-
Molecular Weight289.33 g/mol
Exact Mass289.05
IUPAC Name(3-carboxy-2-methyl-5-phenylphenyl)methanesulfinate
SMILESCc1c(CS(=O)[O-])cc(-c2ccccc2)cc1C(=O)O
InChIInChI=1S/C15H14O4S/c1-10-13(9-20(18)19)7-12(8-14(10)15(16)17)11-5-3-2-4-6-11/h2-8H,9H2,1H3,(H,16,17)(H,18,19)/p-1
InChIKeySVFOOPVPLXZSFE-UHFFFAOYSA-M
XLogP2.74
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 52.74
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-carboxyphenyl)methanesulfinate
CID 57244136
2-methyl-3-methylsulfonyl-5-phenylbenzoic acid
CID 174609936
2-methoxy-5-phenylbenzene-1,3-dicarboxylic acid
CID 117100492
3-[3-(dimethylamino)prop-2-enoyl]-2-methyl-5-phenylbenzoic acid
CID 174577075
(2-carbonochloridoylphenyl)methanesulfinate
CID 175248926
2-[2-methyl-3-(methylamino)-5-phenylphenyl]acetic acid
CID 175273453
3-(1H-indol-2-yl)-2-methyl-5-phenylbenzoic acid
CID 174627540
1-(3-carboxy-2-methyl-5-phenylphenyl)-5-propan-2-yltriazole-4-carboxylic acid
CID 174629160
5-ethyl-4-hydroxy-3-methyl-2-phenylbenzoic acid
CID 175195543
2-ethynyl-5-phenylbenzene-1,3-dicarboxylic acid
CID 150211011
2-ethenyl-5-phenylbenzene-1,3-dicarboxylic acid
CID 175572544
5-(dibenzylamino)-4,6-dimethylbenzene-1,3-dicarboxylic acid
CID 155682286

Frequently Asked Questions

What is the IUPAC name of (3-carboxy-2-methyl-5-phenylphenyl)methanesulfinate?
The IUPAC name of (3-carboxy-2-methyl-5-phenylphenyl)methanesulfinate (CID 174624461) is (3-carboxy-2-methyl-5-phenylphenyl)methanesulfinate.
What is the SMILES notation for (3-carboxy-2-methyl-5-phenylphenyl)methanesulfinate?
The canonical SMILES for (3-carboxy-2-methyl-5-phenylphenyl)methanesulfinate is Cc1c(CS(=O)[O-])cc(-c2ccccc2)cc1C(=O)O.
What is the InChIKey of (3-carboxy-2-methyl-5-phenylphenyl)methanesulfinate?
The InChIKey is SVFOOPVPLXZSFE-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H14O4S/c1-10-13(9-20(18)19)7-12(8-14(10)15(16)17)11-5-3-2-4-6-11/h2-8H,9H2,1H3,(H,16,17)(H,18,19)/p-1.
What are the key properties of (3-carboxy-2-methyl-5-phenylphenyl)methanesulfinate?
(3-carboxy-2-methyl-5-phenylphenyl)methanesulfinate has a molecular weight of 289.33 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-carboxy-2-methyl-5-phenylphenyl)methanesulfinate is sourced from PubChem (CID 174624461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).