N-[1-(benzenesulfonyl)propan-2-ylidene]hydroxylamine

C9H11NO3S — CID 822349

IUPACN-[1-(benzenesulfonyl)propan-2-ylidene]hydroxylamine
SMILESCC(CS(=O)(=O)c1ccccc1)=NO
InChIInChI=1S/C9H11NO3S/c1-8(10-11)7-14(12,13)9-5-3-2-4-6-9/h2-6,11H,7H2,1H3
InChIKeyFGMYBKVSGPOVTM-UHFFFAOYSA-N
MW213.26 g/mol
LogP1.31
Rot. Bonds3

About N-[1-(benzenesulfonyl)propan-2-ylidene]hydroxylamine

N-[1-(benzenesulfonyl)propan-2-ylidene]hydroxylamine (PubChem CID 822349) has the molecular formula C9H11NO3S and a molecular weight of 213.26 g/mol. Its IUPAC name is N-[1-(benzenesulfonyl)propan-2-ylidene]hydroxylamine.

Molecular Properties

Compound NameN-[1-(benzenesulfonyl)propan-2-ylidene]hydroxylamine
PubChem CID822349
Molecular FormulaC9H11NO3S
Molecular Weight213.26 g/mol
Exact Mass213.05
IUPAC NameN-[1-(benzenesulfonyl)propan-2-ylidene]hydroxylamine
SMILESCC(CS(=O)(=O)c1ccccc1)=NO
InChIInChI=1S/C9H11NO3S/c1-8(10-11)7-14(12,13)9-5-3-2-4-6-9/h2-6,11H,7H2,1H3
InChIKeyFGMYBKVSGPOVTM-UHFFFAOYSA-N
XLogP1.31
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.26
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-(benzenesulfonyl)propan-2-ylidene]hydroxylamine?
The IUPAC name of N-[1-(benzenesulfonyl)propan-2-ylidene]hydroxylamine (CID 822349) is N-[1-(benzenesulfonyl)propan-2-ylidene]hydroxylamine.
What is the SMILES notation for N-[1-(benzenesulfonyl)propan-2-ylidene]hydroxylamine?
The canonical SMILES for N-[1-(benzenesulfonyl)propan-2-ylidene]hydroxylamine is CC(CS(=O)(=O)c1ccccc1)=NO.
What is the InChIKey of N-[1-(benzenesulfonyl)propan-2-ylidene]hydroxylamine?
The InChIKey is FGMYBKVSGPOVTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3S/c1-8(10-11)7-14(12,13)9-5-3-2-4-6-9/h2-6,11H,7H2,1H3.
What are the key properties of N-[1-(benzenesulfonyl)propan-2-ylidene]hydroxylamine?
N-[1-(benzenesulfonyl)propan-2-ylidene]hydroxylamine has a molecular weight of 213.26 g/mol, XLogP of 1.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(benzenesulfonyl)propan-2-ylidene]hydroxylamine is sourced from PubChem (CID 822349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).