3-benzamidopropyl sulfite

C10H12NO4S- — CID 174467673

IUPAC3-benzamidopropyl sulfite
SMILESO=C(NCCCOS(=O)[O-])c1ccccc1
InChIInChI=1S/C10H13NO4S/c12-10(9-5-2-1-3-6-9)11-7-4-8-15-16(13)14/h1-3,5-6H,4,7-8H2,(H,11,12)(H,13,14)/p-1
InChIKeyOHYNAUHWHGWRAC-UHFFFAOYSA-M
MW242.28 g/mol
LogP0.62
Rot. Bonds6

About 3-benzamidopropyl sulfite

3-benzamidopropyl sulfite (PubChem CID 174467673) has the molecular formula C10H12NO4S- and a molecular weight of 242.28 g/mol. Its IUPAC name is 3-benzamidopropyl sulfite.

Molecular Properties

Compound Name3-benzamidopropyl sulfite
PubChem CID174467673
Molecular FormulaC10H12NO4S-
Molecular Weight242.28 g/mol
Exact Mass242.05
IUPAC Name3-benzamidopropyl sulfite
SMILESO=C(NCCCOS(=O)[O-])c1ccccc1
InChIInChI=1S/C10H13NO4S/c12-10(9-5-2-1-3-6-9)11-7-4-8-15-16(13)14/h1-3,5-6H,4,7-8H2,(H,11,12)(H,13,14)/p-1
InChIKeyOHYNAUHWHGWRAC-UHFFFAOYSA-M
XLogP0.62
TPSA78.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-phenylmethoxypropyl)benzamide
CID 60701514
N-(3-prop-2-enoxypropyl)benzamide
CID 10775246
benzamido sulfite
CID 57230748
N-[3-[3-benzamidopropyl(methyl)amino]propyl]benzamide
CID 67474503
methyl 4-benzamidobutanoate
CID 13197711
2-benzamidoethyl nitrate
CID 10536408
3-benzamidopropylphosphonic acid
CID 59131688
N-(4-oxopentyl)benzamide
CID 10798281
N-[2-[2-(2-benzamidoethylamino)ethylamino]ethyl]benzamide
CID 86227273
sodium 2-benzamidoethanesulfinoperoxoic acid
CID 54609891
3-benzamidopropyl (3S)-3-hydroxy-3-phenylpropanoate
CID 175175993
benzyl 6-benzamido-2-oxohexanoate
CID 134392614

Frequently Asked Questions

What is the IUPAC name of 3-benzamidopropyl sulfite?
The IUPAC name of 3-benzamidopropyl sulfite (CID 174467673) is 3-benzamidopropyl sulfite.
What is the SMILES notation for 3-benzamidopropyl sulfite?
The canonical SMILES for 3-benzamidopropyl sulfite is O=C(NCCCOS(=O)[O-])c1ccccc1.
What is the InChIKey of 3-benzamidopropyl sulfite?
The InChIKey is OHYNAUHWHGWRAC-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H13NO4S/c12-10(9-5-2-1-3-6-9)11-7-4-8-15-16(13)14/h1-3,5-6H,4,7-8H2,(H,11,12)(H,13,14)/p-1.
What are the key properties of 3-benzamidopropyl sulfite?
3-benzamidopropyl sulfite has a molecular weight of 242.28 g/mol, XLogP of 0.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzamidopropyl sulfite is sourced from PubChem (CID 174467673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).