(3-phenylanilino)methanesulfinate

C13H12NO2S- — CID 174442232

IUPAC(3-phenylanilino)methanesulfinate
SMILESO=S([O-])CNc1cccc(-c2ccccc2)c1
InChIInChI=1S/C13H13NO2S/c15-17(16)10-14-13-8-4-7-12(9-13)11-5-2-1-3-6-11/h1-9,14H,10H2,(H,15,16)/p-1
InChIKeyAOMVRWNCMAVAFL-UHFFFAOYSA-M
MW246.31 g/mol
LogP2.60
Rot. Bonds4

About (3-phenylanilino)methanesulfinate

(3-phenylanilino)methanesulfinate (PubChem CID 174442232) has the molecular formula C13H12NO2S- and a molecular weight of 246.31 g/mol. Its IUPAC name is (3-phenylanilino)methanesulfinate.

Molecular Properties

Compound Name(3-phenylanilino)methanesulfinate
PubChem CID174442232
Molecular FormulaC13H12NO2S-
Molecular Weight246.31 g/mol
Exact Mass246.06
IUPAC Name(3-phenylanilino)methanesulfinate
SMILESO=S([O-])CNc1cccc(-c2ccccc2)c1
InChIInChI=1S/C13H13NO2S/c15-17(16)10-14-13-8-4-7-12(9-13)11-5-2-1-3-6-11/h1-9,14H,10H2,(H,15,16)/p-1
InChIKeyAOMVRWNCMAVAFL-UHFFFAOYSA-M
XLogP2.60
TPSA52.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.60
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

N-(3-Methylphenyl)benzenemethanamine
CID 222281
Benzeneethanamine, N-phenyl-
CID 74443
(Biphenyl-3-ylamino)methylenediphosphonic acid
CID 5277466
N-Methylbiphenyl-2-amine
CID 12246986
Sodium o-toluidinomethanesulphonate
CID 23665217
N-nonyl-3-phenylaniline
CID 24806279
4-Biphenylamine, N-methyl-
CID 123188
2-benzyl-N-methylaniline
CID 296054
Methanesulfonic acid, 1-((2-methylphenyl)amino)-
CID 66753
N-methyl-3-(propan-2-yl)aniline
CID 14274194
N-methyl-3-propylaniline
CID 19105860
N-methyl-4-phenylaniline hydrochloride
CID 23207854

Frequently Asked Questions

What is the IUPAC name of (3-phenylanilino)methanesulfinate?
The IUPAC name of (3-phenylanilino)methanesulfinate (CID 174442232) is (3-phenylanilino)methanesulfinate.
What is the SMILES notation for (3-phenylanilino)methanesulfinate?
The canonical SMILES for (3-phenylanilino)methanesulfinate is O=S([O-])CNc1cccc(-c2ccccc2)c1.
What is the InChIKey of (3-phenylanilino)methanesulfinate?
The InChIKey is AOMVRWNCMAVAFL-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H13NO2S/c15-17(16)10-14-13-8-4-7-12(9-13)11-5-2-1-3-6-11/h1-9,14H,10H2,(H,15,16)/p-1.
What are the key properties of (3-phenylanilino)methanesulfinate?
(3-phenylanilino)methanesulfinate has a molecular weight of 246.31 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-phenylanilino)methanesulfinate is sourced from PubChem (CID 174442232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).