3-ethyl-4-methyl-5-nitrobenzenesulfonyl chloride

C9H10ClNO4S — CID 172969391

IUPAC3-ethyl-4-methyl-5-nitrobenzenesulfonyl chloride
SMILESCCc1cc(S(=O)(=O)Cl)cc([N+](=O)[O-])c1C
InChIInChI=1S/C9H10ClNO4S/c1-3-7-4-8(16(10,14)15)5-9(6(7)2)11(12)13/h4-5H,3H2,1-2H3
InChIKeyDUIIOECTFSNEIP-UHFFFAOYSA-N
MW263.70 g/mol
LogP2.39
Rot. Bonds3

About 3-ethyl-4-methyl-5-nitrobenzenesulfonyl chloride

3-ethyl-4-methyl-5-nitrobenzenesulfonyl chloride (PubChem CID 172969391) has the molecular formula C9H10ClNO4S and a molecular weight of 263.70 g/mol. Its IUPAC name is 3-ethyl-4-methyl-5-nitrobenzenesulfonyl chloride.

Molecular Properties

Compound Name3-ethyl-4-methyl-5-nitrobenzenesulfonyl chloride
PubChem CID172969391
Molecular FormulaC9H10ClNO4S
Molecular Weight263.70 g/mol
Exact Mass263.00
IUPAC Name3-ethyl-4-methyl-5-nitrobenzenesulfonyl chloride
SMILESCCc1cc(S(=O)(=O)Cl)cc([N+](=O)[O-])c1C
InChIInChI=1S/C9H10ClNO4S/c1-3-7-4-8(16(10,14)15)5-9(6(7)2)11(12)13/h4-5H,3H2,1-2H3
InChIKeyDUIIOECTFSNEIP-UHFFFAOYSA-N
XLogP2.39
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.70
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-ethyl-4-methyl-5-nitrobenzenesulfonyl chloride with MolForge

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

Launch Full Analysis

Related Compounds

3-but-1-ynyl-4-methyl-5-nitrobenzenesulfonyl chloride
CID 172969244
4-ethyl-3-iodo-5-nitrobenzenesulfonyl chloride
CID 172969659
3-(difluoromethyl)-4-methyl-5-nitrobenzenesulfonyl chloride
CID 172969298
4-methyl-3-nitro-5-[(E)-pent-3-en-1-ynyl]benzenesulfonyl chloride
CID 172969718
4-ethoxy-3-nitrobenzenesulfonyl chloride
CID 21412386
sodium 4-methyl-3,5-dinitrobenzenesulfonate
CID 14323984
3,4-dibromo-5-nitrobenzenesulfonyl chloride
CID 172969305
CID 131880892
CID 131880892
3-chloro-N,N-diethyl-4-methyl-5-nitrobenzenesulfonamide
CID 8777755
4-chloro-3-fluoro-5-nitrobenzenesulfonyl chloride
CID 172969609
3-iodo-4-methoxy-5-nitrobenzenesulfonyl chloride
CID 172969413
4-(2-ethoxyethynyl)-3-nitrobenzenesulfonyl chloride
CID 172969464

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-methyl-5-nitrobenzenesulfonyl chloride?
The IUPAC name of 3-ethyl-4-methyl-5-nitrobenzenesulfonyl chloride (CID 172969391) is 3-ethyl-4-methyl-5-nitrobenzenesulfonyl chloride.
What is the SMILES notation for 3-ethyl-4-methyl-5-nitrobenzenesulfonyl chloride?
The canonical SMILES for 3-ethyl-4-methyl-5-nitrobenzenesulfonyl chloride is CCc1cc(S(=O)(=O)Cl)cc([N+](=O)[O-])c1C.
What is the InChIKey of 3-ethyl-4-methyl-5-nitrobenzenesulfonyl chloride?
The InChIKey is DUIIOECTFSNEIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClNO4S/c1-3-7-4-8(16(10,14)15)5-9(6(7)2)11(12)13/h4-5H,3H2,1-2H3.
What are the key properties of 3-ethyl-4-methyl-5-nitrobenzenesulfonyl chloride?
3-ethyl-4-methyl-5-nitrobenzenesulfonyl chloride has a molecular weight of 263.70 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-methyl-5-nitrobenzenesulfonyl chloride is sourced from PubChem (CID 172969391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).