1-[2-(hydroxymethyl)-N-sulfinatoanilino]-2-methylbenzene

C14H14NO3S- — CID 91237138

IUPAC1-[2-(hydroxymethyl)-N-sulfinatoanilino]-2-methylbenzene
SMILESCc1ccccc1N(c1ccccc1CO)S(=O)[O-]
InChIInChI=1S/C14H15NO3S/c1-11-6-2-4-8-13(11)15(19(17)18)14-9-5-3-7-12(14)10-16/h2-9,16H,10H2,1H3,(H,17,18)/p-1
InChIKeyXGWCGZYGCUROAF-UHFFFAOYSA-M
MW276.34 g/mol
LogP2.42
Rot. Bonds4

About 1-[2-(hydroxymethyl)-N-sulfinatoanilino]-2-methylbenzene

1-[2-(hydroxymethyl)-N-sulfinatoanilino]-2-methylbenzene (PubChem CID 91237138) has the molecular formula C14H14NO3S- and a molecular weight of 276.34 g/mol. Its IUPAC name is 1-[2-(hydroxymethyl)-N-sulfinatoanilino]-2-methylbenzene.

Molecular Properties

Compound Name1-[2-(hydroxymethyl)-N-sulfinatoanilino]-2-methylbenzene
PubChem CID91237138
Molecular FormulaC14H14NO3S-
Molecular Weight276.34 g/mol
Exact Mass276.07
IUPAC Name1-[2-(hydroxymethyl)-N-sulfinatoanilino]-2-methylbenzene
SMILESCc1ccccc1N(c1ccccc1CO)S(=O)[O-]
InChIInChI=1S/C14H15NO3S/c1-11-6-2-4-8-13(11)15(19(17)18)14-9-5-3-7-12(14)10-16/h2-9,16H,10H2,1H3,(H,17,18)/p-1
InChIKeyXGWCGZYGCUROAF-UHFFFAOYSA-M
XLogP2.42
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[2-(hydroxymethyl)-N-sulfinatoanilino]-2-methylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-bromo-2-(2-bromo-N-sulfinatoanilino)benzene
CID 19105508
[2-(hydroxymethyl)phenyl]-methylcarbamic acid
CID 18370050
1-[(1-amino-1-oxopropan-2-yl)-sulfinatoamino]-2-methylbenzene
CID 67207400
[2-(N-(3,4-dimethylphenyl)-3,4-dimethylanilino)phenyl]methanol
CID 155273417
2-carboxy-5-[(3-cyanophenyl)methyl]-3-(2-methyl-N-sulfinatoanilino)thiophene
CID 67299037
5-(3-aminophenyl)-2-carboxy-3-(2-methyl-N-sulfinatoanilino)thiophene
CID 67298972
tert-butyl N-[2-(hydroxymethyl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 121232071
1-(2-hydroxyethyl)-1-(2-methylphenyl)urea
CID 14685232
[2-(hydroxymethyl)phenyl]-methylsulfonylcarbamic acid
CID 89479786
[4-[(2-methylphenyl)methyl]phenyl]methanol
CID 22408263
[2-[bis(2-methylpropyl)amino]phenyl]methanol
CID 61378074
2-(3-fluorophenyl)-4-(2-methyl-N-sulfinatoanilino)thiophene
CID 91182680

Frequently Asked Questions

What is the IUPAC name of 1-[2-(hydroxymethyl)-N-sulfinatoanilino]-2-methylbenzene?
The IUPAC name of 1-[2-(hydroxymethyl)-N-sulfinatoanilino]-2-methylbenzene (CID 91237138) is 1-[2-(hydroxymethyl)-N-sulfinatoanilino]-2-methylbenzene.
What is the SMILES notation for 1-[2-(hydroxymethyl)-N-sulfinatoanilino]-2-methylbenzene?
The canonical SMILES for 1-[2-(hydroxymethyl)-N-sulfinatoanilino]-2-methylbenzene is Cc1ccccc1N(c1ccccc1CO)S(=O)[O-].
What is the InChIKey of 1-[2-(hydroxymethyl)-N-sulfinatoanilino]-2-methylbenzene?
The InChIKey is XGWCGZYGCUROAF-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H15NO3S/c1-11-6-2-4-8-13(11)15(19(17)18)14-9-5-3-7-12(14)10-16/h2-9,16H,10H2,1H3,(H,17,18)/p-1.
What are the key properties of 1-[2-(hydroxymethyl)-N-sulfinatoanilino]-2-methylbenzene?
1-[2-(hydroxymethyl)-N-sulfinatoanilino]-2-methylbenzene has a molecular weight of 276.34 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(hydroxymethyl)-N-sulfinatoanilino]-2-methylbenzene is sourced from PubChem (CID 91237138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).