(3-carbamoyl-4-chlorophenyl)methanesulfonic acid

C8H8ClNO4S — CID 159734551

IUPAC(3-carbamoyl-4-chlorophenyl)methanesulfonic acid
SMILESNC(=O)c1cc(CS(=O)(=O)O)ccc1Cl
InChIInChI=1S/C8H8ClNO4S/c9-7-2-1-5(4-15(12,13)14)3-6(7)8(10)11/h1-3H,4H2,(H2,10,11)(H,12,13,14)
InChIKeyVZHDYZVCVKVPAO-UHFFFAOYSA-N
MW249.67 g/mol
LogP0.83
Rot. Bonds3

About (3-carbamoyl-4-chlorophenyl)methanesulfonic acid

(3-carbamoyl-4-chlorophenyl)methanesulfonic acid (PubChem CID 159734551) has the molecular formula C8H8ClNO4S and a molecular weight of 249.67 g/mol. Its IUPAC name is (3-carbamoyl-4-chlorophenyl)methanesulfonic acid.

Molecular Properties

Compound Name(3-carbamoyl-4-chlorophenyl)methanesulfonic acid
PubChem CID159734551
Molecular FormulaC8H8ClNO4S
Molecular Weight249.67 g/mol
Exact Mass248.99
IUPAC Name(3-carbamoyl-4-chlorophenyl)methanesulfonic acid
SMILESNC(=O)c1cc(CS(=O)(=O)O)ccc1Cl
InChIInChI=1S/C8H8ClNO4S/c9-7-2-1-5(4-15(12,13)14)3-6(7)8(10)11/h1-3H,4H2,(H2,10,11)(H,12,13,14)
InChIKeyVZHDYZVCVKVPAO-UHFFFAOYSA-N
XLogP0.83
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.67
LogP ≤ 50.83
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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Frequently Asked Questions

What is the IUPAC name of (3-carbamoyl-4-chlorophenyl)methanesulfonic acid?
The IUPAC name of (3-carbamoyl-4-chlorophenyl)methanesulfonic acid (CID 159734551) is (3-carbamoyl-4-chlorophenyl)methanesulfonic acid.
What is the SMILES notation for (3-carbamoyl-4-chlorophenyl)methanesulfonic acid?
The canonical SMILES for (3-carbamoyl-4-chlorophenyl)methanesulfonic acid is NC(=O)c1cc(CS(=O)(=O)O)ccc1Cl.
What is the InChIKey of (3-carbamoyl-4-chlorophenyl)methanesulfonic acid?
The InChIKey is VZHDYZVCVKVPAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClNO4S/c9-7-2-1-5(4-15(12,13)14)3-6(7)8(10)11/h1-3H,4H2,(H2,10,11)(H,12,13,14).
What are the key properties of (3-carbamoyl-4-chlorophenyl)methanesulfonic acid?
(3-carbamoyl-4-chlorophenyl)methanesulfonic acid has a molecular weight of 249.67 g/mol, XLogP of 0.83, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-carbamoyl-4-chlorophenyl)methanesulfonic acid is sourced from PubChem (CID 159734551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).