2-carbamoylbenzenesulfonic acid

C7H7NO4S — CID 18519672

IUPAC2-carbamoylbenzenesulfonic acid
SMILESNC(=O)c1ccccc1S(=O)(=O)O
InChIInChI=1S/C7H7NO4S/c8-7(9)5-3-1-2-4-6(5)13(10,11)12/h1-4H,(H2,8,9)(H,10,11,12)
InChIKeyLTJMHCGDSFTOHA-UHFFFAOYSA-N
MW201.20 g/mol
LogP0.03
Rot. Bonds2

About 2-carbamoylbenzenesulfonic acid

2-carbamoylbenzenesulfonic acid (PubChem CID 18519672) has the molecular formula C7H7NO4S and a molecular weight of 201.20 g/mol. Its IUPAC name is 2-carbamoylbenzenesulfonic acid.

Molecular Properties

Compound Name2-carbamoylbenzenesulfonic acid
PubChem CID18519672
Molecular FormulaC7H7NO4S
Molecular Weight201.20 g/mol
Exact Mass201.01
IUPAC Name2-carbamoylbenzenesulfonic acid
SMILESNC(=O)c1ccccc1S(=O)(=O)O
InChIInChI=1S/C7H7NO4S/c8-7(9)5-3-1-2-4-6(5)13(10,11)12/h1-4H,(H2,8,9)(H,10,11,12)
InChIKeyLTJMHCGDSFTOHA-UHFFFAOYSA-N
XLogP0.03
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.20
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

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Sodium saccharin
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4-(Aminosulfonyl)benzamide
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1,2-Benzisothiazol-3(2H)-one, 1,1-dioxide, sodium salt, hydrate
CID 443755
CID 66584623
CID 66584623
Benzamide, N-((4-methylphenyl)sulfonyl)-
CID 81439
2-(Hydrazinecarbonyl)benzenesulfonamide
CID 2490720
N-(phenylsulfonyl)benzamide
CID 229604
Saccharin Potassium
CID 12193862
2-Sulfanylbenzamide
CID 350657
4-Mercapto-benzamide
CID 22351612

Frequently Asked Questions

What is the IUPAC name of 2-carbamoylbenzenesulfonic acid?
The IUPAC name of 2-carbamoylbenzenesulfonic acid (CID 18519672) is 2-carbamoylbenzenesulfonic acid.
What is the SMILES notation for 2-carbamoylbenzenesulfonic acid?
The canonical SMILES for 2-carbamoylbenzenesulfonic acid is NC(=O)c1ccccc1S(=O)(=O)O.
What is the InChIKey of 2-carbamoylbenzenesulfonic acid?
The InChIKey is LTJMHCGDSFTOHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO4S/c8-7(9)5-3-1-2-4-6(5)13(10,11)12/h1-4H,(H2,8,9)(H,10,11,12).
What are the key properties of 2-carbamoylbenzenesulfonic acid?
2-carbamoylbenzenesulfonic acid has a molecular weight of 201.20 g/mol, XLogP of 0.03, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carbamoylbenzenesulfonic acid is sourced from PubChem (CID 18519672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).