(2-acetamidophenyl)methanesulfinic acid

C9H11NO3S — CID 135349764

IUPAC(2-acetamidophenyl)methanesulfinic acid
SMILESCC(=O)Nc1ccccc1CS(=O)O
InChIInChI=1S/C9H11NO3S/c1-7(11)10-9-5-3-2-4-8(9)6-14(12)13/h2-5H,6H2,1H3,(H,10,11)(H,12,13)
InChIKeyNKTAPRBSJAGEBO-UHFFFAOYSA-N
MW213.26 g/mol
LogP1.37
Rot. Bonds3

About (2-acetamidophenyl)methanesulfinic acid

(2-acetamidophenyl)methanesulfinic acid (PubChem CID 135349764) has the molecular formula C9H11NO3S and a molecular weight of 213.26 g/mol. Its IUPAC name is (2-acetamidophenyl)methanesulfinic acid.

Molecular Properties

Compound Name(2-acetamidophenyl)methanesulfinic acid
PubChem CID135349764
Molecular FormulaC9H11NO3S
Molecular Weight213.26 g/mol
Exact Mass213.05
IUPAC Name(2-acetamidophenyl)methanesulfinic acid
SMILESCC(=O)Nc1ccccc1CS(=O)O
InChIInChI=1S/C9H11NO3S/c1-7(11)10-9-5-3-2-4-8(9)6-14(12)13/h2-5H,6H2,1H3,(H,10,11)(H,12,13)
InChIKeyNKTAPRBSJAGEBO-UHFFFAOYSA-N
XLogP1.37
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.26
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethane;N-[2-(hydroxymethyl)phenyl]acetamide
CID 91162619
N-[2-(2-methylprop-2-enyl)phenyl]acetamide
CID 102600118
N-[2-(hydroxymethyl)phenyl]acetamide;hydrochloride
CID 142950008
2-(2-acetamidophenyl)ethanethioic S-acid
CID 21276599
N-[2-[(2-ethylanilino)methyl]phenyl]acetamide
CID 66385432
N-[2-[(2-acetamidophenyl)methylsulfonylmethyl]phenyl]acetamide
CID 154198848
ethane;N-(2-propylphenyl)acetamide
CID 142804217
N-[2-[(tert-butylamino)methyl]phenyl]acetamide
CID 66385215
N-(2-prop-2-ynylphenyl)acetamide
CID 57178754
N-[2-[(dimethylamino)methyl]phenyl]acetamide;ethane
CID 142252989
N-[2-[(2,4,5-trichloroanilino)methyl]phenyl]acetamide
CID 66387225
N-[2-(4-hydroxybutyl)phenyl]acetamide
CID 105460610

Frequently Asked Questions

What is the IUPAC name of (2-acetamidophenyl)methanesulfinic acid?
The IUPAC name of (2-acetamidophenyl)methanesulfinic acid (CID 135349764) is (2-acetamidophenyl)methanesulfinic acid.
What is the SMILES notation for (2-acetamidophenyl)methanesulfinic acid?
The canonical SMILES for (2-acetamidophenyl)methanesulfinic acid is CC(=O)Nc1ccccc1CS(=O)O.
What is the InChIKey of (2-acetamidophenyl)methanesulfinic acid?
The InChIKey is NKTAPRBSJAGEBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3S/c1-7(11)10-9-5-3-2-4-8(9)6-14(12)13/h2-5H,6H2,1H3,(H,10,11)(H,12,13).
What are the key properties of (2-acetamidophenyl)methanesulfinic acid?
(2-acetamidophenyl)methanesulfinic acid has a molecular weight of 213.26 g/mol, XLogP of 1.37, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetamidophenyl)methanesulfinic acid is sourced from PubChem (CID 135349764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).