4-(benzenesulfonyl)but-2-ynyl 4-nitrobenzoate

C17H13NO6S — CID 4016106

IUPAC4-(benzenesulfonyl)but-2-ynyl 4-nitrobenzoate
SMILESO=C(OCC#CCS(=O)(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H13NO6S/c19-17(14-8-10-15(11-9-14)18(20)21)24-12-4-5-13-25(22,23)16-6-2-1-3-7-16/h1-3,6-11H,12-13H2
InChIKeyHKBBVNWKXZIQFE-UHFFFAOYSA-N
MW359.36 g/mol
LogP2.23
Rot. Bonds5

About 4-(benzenesulfonyl)but-2-ynyl 4-nitrobenzoate

4-(benzenesulfonyl)but-2-ynyl 4-nitrobenzoate (PubChem CID 4016106) has the molecular formula C17H13NO6S and a molecular weight of 359.36 g/mol. Its IUPAC name is 4-(benzenesulfonyl)but-2-ynyl 4-nitrobenzoate.

Molecular Properties

Compound Name4-(benzenesulfonyl)but-2-ynyl 4-nitrobenzoate
PubChem CID4016106
Molecular FormulaC17H13NO6S
Molecular Weight359.36 g/mol
Exact Mass359.05
IUPAC Name4-(benzenesulfonyl)but-2-ynyl 4-nitrobenzoate
SMILESO=C(OCC#CCS(=O)(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H13NO6S/c19-17(14-8-10-15(11-9-14)18(20)21)24-12-4-5-13-25(22,23)16-6-2-1-3-7-16/h1-3,6-11H,12-13H2
InChIKeyHKBBVNWKXZIQFE-UHFFFAOYSA-N
XLogP2.23
TPSA103.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.36
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-(benzenesulfonyl)but-2-ynyl 4-nitrobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)but-2-ynyl 4-nitrobenzoate?
The IUPAC name of 4-(benzenesulfonyl)but-2-ynyl 4-nitrobenzoate (CID 4016106) is 4-(benzenesulfonyl)but-2-ynyl 4-nitrobenzoate.
What is the SMILES notation for 4-(benzenesulfonyl)but-2-ynyl 4-nitrobenzoate?
The canonical SMILES for 4-(benzenesulfonyl)but-2-ynyl 4-nitrobenzoate is O=C(OCC#CCS(=O)(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-(benzenesulfonyl)but-2-ynyl 4-nitrobenzoate?
The InChIKey is HKBBVNWKXZIQFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO6S/c19-17(14-8-10-15(11-9-14)18(20)21)24-12-4-5-13-25(22,23)16-6-2-1-3-7-16/h1-3,6-11H,12-13H2.
What are the key properties of 4-(benzenesulfonyl)but-2-ynyl 4-nitrobenzoate?
4-(benzenesulfonyl)but-2-ynyl 4-nitrobenzoate has a molecular weight of 359.36 g/mol, XLogP of 2.23, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonyl)but-2-ynyl 4-nitrobenzoate is sourced from PubChem (CID 4016106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).