(4-acetylanilino)methanesulfinic acid

C9H11NO3S — CID 175150534

IUPAC(4-acetylanilino)methanesulfinic acid
SMILESCC(=O)c1ccc(NCS(=O)O)cc1
InChIInChI=1S/C9H11NO3S/c1-7(11)8-2-4-9(5-3-8)10-6-14(12)13/h2-5,10H,6H2,1H3,(H,12,13)
InChIKeyFYFZCSNDTQOEJO-UHFFFAOYSA-N
MW213.26 g/mol
LogP1.48
Rot. Bonds4

About (4-acetylanilino)methanesulfinic acid

(4-acetylanilino)methanesulfinic acid (PubChem CID 175150534) has the molecular formula C9H11NO3S and a molecular weight of 213.26 g/mol. Its IUPAC name is (4-acetylanilino)methanesulfinic acid.

Molecular Properties

Compound Name(4-acetylanilino)methanesulfinic acid
PubChem CID175150534
Molecular FormulaC9H11NO3S
Molecular Weight213.26 g/mol
Exact Mass213.05
IUPAC Name(4-acetylanilino)methanesulfinic acid
SMILESCC(=O)c1ccc(NCS(=O)O)cc1
InChIInChI=1S/C9H11NO3S/c1-7(11)8-2-4-9(5-3-8)10-6-14(12)13/h2-5,10H,6H2,1H3,(H,12,13)
InChIKeyFYFZCSNDTQOEJO-UHFFFAOYSA-N
XLogP1.48
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.26
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(2-methylsulfinylethylamino)phenyl]ethanone
CID 114468465
1-[4-(propylamino)phenyl]ethanone
CID 7304598
1-[4-(4-bromoanilino)phenyl]ethanone
CID 11543832
1-[4-(2,2,2-trifluoroethylamino)phenyl]ethanone
CID 24826943
1-[4-(prop-2-enylamino)phenyl]ethanone
CID 21163521
N-(4-acetylphenyl)-2-methylpropane-2-sulfinamide
CID 76528850
N-[2-(4-acetylanilino)ethyl]acetamide
CID 115573849
1-[4-(3,3-difluoropropylamino)phenyl]ethanone
CID 84679618
1-[4-(2-ethoxypropylamino)phenyl]ethanone
CID 114468455
1-[4-[[4-[[4-(ethylamino)phenyl]diazenyl]phenyl]diazenyl]phenyl]ethanone
CID 134216733
1-[4-(sulfanylamino)phenyl]ethanone
CID 143142211
1-[4-(chloroamino)phenyl]ethanone
CID 140987111

Frequently Asked Questions

What is the IUPAC name of (4-acetylanilino)methanesulfinic acid?
The IUPAC name of (4-acetylanilino)methanesulfinic acid (CID 175150534) is (4-acetylanilino)methanesulfinic acid.
What is the SMILES notation for (4-acetylanilino)methanesulfinic acid?
The canonical SMILES for (4-acetylanilino)methanesulfinic acid is CC(=O)c1ccc(NCS(=O)O)cc1.
What is the InChIKey of (4-acetylanilino)methanesulfinic acid?
The InChIKey is FYFZCSNDTQOEJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3S/c1-7(11)8-2-4-9(5-3-8)10-6-14(12)13/h2-5,10H,6H2,1H3,(H,12,13).
What are the key properties of (4-acetylanilino)methanesulfinic acid?
(4-acetylanilino)methanesulfinic acid has a molecular weight of 213.26 g/mol, XLogP of 1.48, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetylanilino)methanesulfinic acid is sourced from PubChem (CID 175150534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).