1-(2-phenylanilino)ethanesulfonic acid

C14H15NO3S — CID 174617954

IUPAC1-(2-phenylanilino)ethanesulfonic acid
SMILESCC(Nc1ccccc1-c1ccccc1)S(=O)(=O)O
InChIInChI=1S/C14H15NO3S/c1-11(19(16,17)18)15-14-10-6-5-9-13(14)12-7-3-2-4-8-12/h2-11,15H,1H3,(H,16,17,18)
InChIKeyYAJXVCCDDXRTEF-UHFFFAOYSA-N
MW277.35 g/mol
LogP3.00
Rot. Bonds4

About 1-(2-phenylanilino)ethanesulfonic acid

1-(2-phenylanilino)ethanesulfonic acid (PubChem CID 174617954) has the molecular formula C14H15NO3S and a molecular weight of 277.35 g/mol. Its IUPAC name is 1-(2-phenylanilino)ethanesulfonic acid.

Molecular Properties

Compound Name1-(2-phenylanilino)ethanesulfonic acid
PubChem CID174617954
Molecular FormulaC14H15NO3S
Molecular Weight277.35 g/mol
Exact Mass277.08
IUPAC Name1-(2-phenylanilino)ethanesulfonic acid
SMILESCC(Nc1ccccc1-c1ccccc1)S(=O)(=O)O
InChIInChI=1S/C14H15NO3S/c1-11(19(16,17)18)15-14-10-6-5-9-13(14)12-7-3-2-4-8-12/h2-11,15H,1H3,(H,16,17,18)
InChIKeyYAJXVCCDDXRTEF-UHFFFAOYSA-N
XLogP3.00
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(2-phenylanilino)propanoate
CID 54941069
2-phenyl-N-(1-phenylethyl)aniline
CID 43078706
2-(2-phenylanilino)propanenitrile
CID 54941632
N-(methylsulfamoyl)-2-phenylaniline
CID 19906873
2-(2-phenylanilino)pentanoic acid
CID 83037413
3-(2-phenylanilino)butanenitrile
CID 60913959
(2S)-2-[methyl(methylsulfonyl)amino]-2-phenyl-N-(2-phenylphenyl)acetamide
CID 125058384
2-methylsulfanyl-N-(2-phenylphenyl)propanamide
CID 43077390
iron;methanesulfonic acid;methyl-(2-phenylphenyl)azanide;palladium
CID 175921452
2-(2-phenylanilino)decanoic acid
CID 172791149
(2S)-2-acetamido-N-(2-phenylphenyl)propanamide
CID 95234854
1-N,2-N-bis(2-phenylphenyl)benzene-1,2-diamine
CID 22968504

Frequently Asked Questions

What is the IUPAC name of 1-(2-phenylanilino)ethanesulfonic acid?
The IUPAC name of 1-(2-phenylanilino)ethanesulfonic acid (CID 174617954) is 1-(2-phenylanilino)ethanesulfonic acid.
What is the SMILES notation for 1-(2-phenylanilino)ethanesulfonic acid?
The canonical SMILES for 1-(2-phenylanilino)ethanesulfonic acid is CC(Nc1ccccc1-c1ccccc1)S(=O)(=O)O.
What is the InChIKey of 1-(2-phenylanilino)ethanesulfonic acid?
The InChIKey is YAJXVCCDDXRTEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3S/c1-11(19(16,17)18)15-14-10-6-5-9-13(14)12-7-3-2-4-8-12/h2-11,15H,1H3,(H,16,17,18).
What are the key properties of 1-(2-phenylanilino)ethanesulfonic acid?
1-(2-phenylanilino)ethanesulfonic acid has a molecular weight of 277.35 g/mol, XLogP of 3.00, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-phenylanilino)ethanesulfonic acid is sourced from PubChem (CID 174617954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).