1-acetyl-3-[(sulfinatoamino)methyl]benzene

C9H10NO3S- — CID 175732284

IUPAC1-acetyl-3-[(sulfinatoamino)methyl]benzene
SMILESCC(=O)c1cccc(CNS(=O)[O-])c1
InChIInChI=1S/C9H11NO3S/c1-7(11)9-4-2-3-8(5-9)6-10-14(12)13/h2-5,10H,6H2,1H3,(H,12,13)/p-1
InChIKeyJRQDBWOJLCSIOJ-UHFFFAOYSA-M
MW212.25 g/mol
LogP0.77
Rot. Bonds4

About 1-acetyl-3-[(sulfinatoamino)methyl]benzene

1-acetyl-3-[(sulfinatoamino)methyl]benzene (PubChem CID 175732284) has the molecular formula C9H10NO3S- and a molecular weight of 212.25 g/mol. Its IUPAC name is 1-acetyl-3-[(sulfinatoamino)methyl]benzene.

Molecular Properties

Compound Name1-acetyl-3-[(sulfinatoamino)methyl]benzene
PubChem CID175732284
Molecular FormulaC9H10NO3S-
Molecular Weight212.25 g/mol
Exact Mass212.04
IUPAC Name1-acetyl-3-[(sulfinatoamino)methyl]benzene
SMILESCC(=O)c1cccc(CNS(=O)[O-])c1
InChIInChI=1S/C9H11NO3S/c1-7(11)9-4-2-3-8(5-9)6-10-14(12)13/h2-5,10H,6H2,1H3,(H,12,13)/p-1
InChIKeyJRQDBWOJLCSIOJ-UHFFFAOYSA-M
XLogP0.77
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 50.77
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

1-(3-acetylphenyl)propan-2-one
CID 12950417
1-[3-(sulfanylmethyl)phenyl]ethanone
CID 56991195
1-[4-[[4-[(3-acetylphenyl)methyl]phenyl]methyl]phenyl]ethanone
CID 101265569
1-acetyl-3-[2-(4-fluorophenyl)-3-[3-(sulfinatoamino)phenyl]propyl]benzene
CID 57085876
1-(3-prop-2-ynylphenyl)ethanone
CID 45086131
5-(3-acetylphenyl)pentan-2-one
CID 11052734
1-[3-[(3-chlorophenyl)methyl]phenyl]ethanone
CID 10705500
3-acetyl-N-[(3-bromophenyl)methyl]benzenesulfonamide
CID 61410420
4-[2-[2-[2-[2-[(3-acetylphenyl)methylamino]ethoxy]ethoxy]ethoxy]ethoxy]butan-2-one
CID 159683878
(2R)-3-(3-acetylphenyl)-2-aminopropanoic acid
CID 150517437
1-[3-[(2,5-dimethylpyrrol-1-yl)methyl]phenyl]ethanone
CID 135176722
(2S)-2-acetamido-3-(3-acetylphenyl)propanoic acid
CID 167735603

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-3-[(sulfinatoamino)methyl]benzene?
The IUPAC name of 1-acetyl-3-[(sulfinatoamino)methyl]benzene (CID 175732284) is 1-acetyl-3-[(sulfinatoamino)methyl]benzene.
What is the SMILES notation for 1-acetyl-3-[(sulfinatoamino)methyl]benzene?
The canonical SMILES for 1-acetyl-3-[(sulfinatoamino)methyl]benzene is CC(=O)c1cccc(CNS(=O)[O-])c1.
What is the InChIKey of 1-acetyl-3-[(sulfinatoamino)methyl]benzene?
The InChIKey is JRQDBWOJLCSIOJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H11NO3S/c1-7(11)9-4-2-3-8(5-9)6-10-14(12)13/h2-5,10H,6H2,1H3,(H,12,13)/p-1.
What are the key properties of 1-acetyl-3-[(sulfinatoamino)methyl]benzene?
1-acetyl-3-[(sulfinatoamino)methyl]benzene has a molecular weight of 212.25 g/mol, XLogP of 0.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-3-[(sulfinatoamino)methyl]benzene is sourced from PubChem (CID 175732284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).