2-ethyl-5-nitro-4-pentan-3-ylsulfonylbenzoyl chloride

C14H18ClNO5S — CID 140975842

IUPAC2-ethyl-5-nitro-4-pentan-3-ylsulfonylbenzoyl chloride
SMILESCCc1cc(S(=O)(=O)C(CC)CC)c([N+](=O)[O-])cc1C(=O)Cl
InChIInChI=1S/C14H18ClNO5S/c1-4-9-7-13(22(20,21)10(5-2)6-3)12(16(18)19)8-11(9)14(15)17/h7-8,10H,4-6H2,1-3H3
InChIKeyMDZHYLWZONHXOQ-UHFFFAOYSA-N
MW347.82 g/mol
LogP3.50
Rot. Bonds7

About 2-ethyl-5-nitro-4-pentan-3-ylsulfonylbenzoyl chloride

2-ethyl-5-nitro-4-pentan-3-ylsulfonylbenzoyl chloride (PubChem CID 140975842) has the molecular formula C14H18ClNO5S and a molecular weight of 347.82 g/mol. Its IUPAC name is 2-ethyl-5-nitro-4-pentan-3-ylsulfonylbenzoyl chloride.

Molecular Properties

Compound Name2-ethyl-5-nitro-4-pentan-3-ylsulfonylbenzoyl chloride
PubChem CID140975842
Molecular FormulaC14H18ClNO5S
Molecular Weight347.82 g/mol
Exact Mass347.06
IUPAC Name2-ethyl-5-nitro-4-pentan-3-ylsulfonylbenzoyl chloride
SMILESCCc1cc(S(=O)(=O)C(CC)CC)c([N+](=O)[O-])cc1C(=O)Cl
InChIInChI=1S/C14H18ClNO5S/c1-4-9-7-13(22(20,21)10(5-2)6-3)12(16(18)19)8-11(9)14(15)17/h7-8,10H,4-6H2,1-3H3
InChIKeyMDZHYLWZONHXOQ-UHFFFAOYSA-N
XLogP3.50
TPSA94.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.82
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-4-ethylsulfonyl-5-nitrobenzoyl chloride
CID 140975839
4-(benzenesulfonyl)-2-ethyl-5-nitrobenzoyl chloride
CID 18927372
4-tert-butylsulfonyl-N-(diaminomethylidene)-2-ethyl-5-nitrobenzamide;4-tert-butylsulfonyl-2-ethyl-5-nitrobenzoyl chloride
CID 160573997
N-(diaminomethylidene)-2-ethyl-5-methylsulfonyl-4-pentan-3-ylsulfonylbenzamide;2-ethyl-5-methylsulfonyl-4-pentan-3-ylsulfonylbenzoyl chloride
CID 162240036
N-(diaminomethylidene)-2-ethyl-4-(2-methylcyclopentyl)sulfonyl-5-nitrobenzamide;2-ethyl-4-(2-methylcyclopentyl)sulfonyl-5-nitrobenzoyl chloride
CID 157077664
4-cyclobutylsulfonyl-2-ethyl-5-nitrobenzoic acid
CID 151728092
4-cyclopropylsulfonyl-N-(diaminomethylidene)-2-ethyl-5-nitrobenzamide
CID 18927319
2,6-dichloro-5-nitropyridine-3-carbonyl chloride
CID 54297365
4-cycloheptylsulfonyl-N-(diaminomethylidene)-2-ethyl-5-nitrobenzamide
CID 18927230
5-ethyl-2-methoxy-3-nitrobenzoyl chloride
CID 50882213
2-cyano-4-ethyl-5-nitrobenzoic acid
CID 119005455
4-acetyl-5-ethyl-2-nitrobenzonitrile
CID 131596674

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-nitro-4-pentan-3-ylsulfonylbenzoyl chloride?
The IUPAC name of 2-ethyl-5-nitro-4-pentan-3-ylsulfonylbenzoyl chloride (CID 140975842) is 2-ethyl-5-nitro-4-pentan-3-ylsulfonylbenzoyl chloride.
What is the SMILES notation for 2-ethyl-5-nitro-4-pentan-3-ylsulfonylbenzoyl chloride?
The canonical SMILES for 2-ethyl-5-nitro-4-pentan-3-ylsulfonylbenzoyl chloride is CCc1cc(S(=O)(=O)C(CC)CC)c([N+](=O)[O-])cc1C(=O)Cl.
What is the InChIKey of 2-ethyl-5-nitro-4-pentan-3-ylsulfonylbenzoyl chloride?
The InChIKey is MDZHYLWZONHXOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO5S/c1-4-9-7-13(22(20,21)10(5-2)6-3)12(16(18)19)8-11(9)14(15)17/h7-8,10H,4-6H2,1-3H3.
What are the key properties of 2-ethyl-5-nitro-4-pentan-3-ylsulfonylbenzoyl chloride?
2-ethyl-5-nitro-4-pentan-3-ylsulfonylbenzoyl chloride has a molecular weight of 347.82 g/mol, XLogP of 3.50, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-nitro-4-pentan-3-ylsulfonylbenzoyl chloride is sourced from PubChem (CID 140975842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).