4-(3-chloroprop-2-ynyl)benzenesulfonamide

C9H8ClNO2S — CID 91140923

IUPAC4-(3-chloroprop-2-ynyl)benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(CC#CCl)cc1
InChIInChI=1S/C9H8ClNO2S/c10-7-1-2-8-3-5-9(6-4-8)14(11,12)13/h3-6H,2H2,(H2,11,12,13)
InChIKeyLQAZGHVPNGLUPW-UHFFFAOYSA-N
MW229.69 g/mol
LogP1.08
Rot. Bonds2

About 4-(3-chloroprop-2-ynyl)benzenesulfonamide

4-(3-chloroprop-2-ynyl)benzenesulfonamide (PubChem CID 91140923) has the molecular formula C9H8ClNO2S and a molecular weight of 229.69 g/mol. Its IUPAC name is 4-(3-chloroprop-2-ynyl)benzenesulfonamide.

Molecular Properties

Compound Name4-(3-chloroprop-2-ynyl)benzenesulfonamide
PubChem CID91140923
Molecular FormulaC9H8ClNO2S
Molecular Weight229.69 g/mol
Exact Mass229.00
IUPAC Name4-(3-chloroprop-2-ynyl)benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(CC#CCl)cc1
InChIInChI=1S/C9H8ClNO2S/c10-7-1-2-8-3-5-9(6-4-8)14(11,12)13/h3-6H,2H2,(H2,11,12,13)
InChIKeyLQAZGHVPNGLUPW-UHFFFAOYSA-N
XLogP1.08
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.69
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloroprop-2-ynyl)benzenesulfonamide?
The IUPAC name of 4-(3-chloroprop-2-ynyl)benzenesulfonamide (CID 91140923) is 4-(3-chloroprop-2-ynyl)benzenesulfonamide.
What is the SMILES notation for 4-(3-chloroprop-2-ynyl)benzenesulfonamide?
The canonical SMILES for 4-(3-chloroprop-2-ynyl)benzenesulfonamide is NS(=O)(=O)c1ccc(CC#CCl)cc1.
What is the InChIKey of 4-(3-chloroprop-2-ynyl)benzenesulfonamide?
The InChIKey is LQAZGHVPNGLUPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClNO2S/c10-7-1-2-8-3-5-9(6-4-8)14(11,12)13/h3-6H,2H2,(H2,11,12,13).
What are the key properties of 4-(3-chloroprop-2-ynyl)benzenesulfonamide?
4-(3-chloroprop-2-ynyl)benzenesulfonamide has a molecular weight of 229.69 g/mol, XLogP of 1.08, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloroprop-2-ynyl)benzenesulfonamide is sourced from PubChem (CID 91140923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).