2-ethyl-4-ethylsulfonyl-5-nitrobenzoyl chloride

C11H12ClNO5S — CID 140975839

IUPAC2-ethyl-4-ethylsulfonyl-5-nitrobenzoyl chloride
SMILESCCc1cc(S(=O)(=O)CC)c([N+](=O)[O-])cc1C(=O)Cl
InChIInChI=1S/C11H12ClNO5S/c1-3-7-5-10(19(17,18)4-2)9(13(15)16)6-8(7)11(12)14/h5-6H,3-4H2,1-2H3
InChIKeyPKQPHVUSLCFCNU-UHFFFAOYSA-N
MW305.74 g/mol
LogP2.33
Rot. Bonds5

About 2-ethyl-4-ethylsulfonyl-5-nitrobenzoyl chloride

2-ethyl-4-ethylsulfonyl-5-nitrobenzoyl chloride (PubChem CID 140975839) has the molecular formula C11H12ClNO5S and a molecular weight of 305.74 g/mol. Its IUPAC name is 2-ethyl-4-ethylsulfonyl-5-nitrobenzoyl chloride.

Molecular Properties

Compound Name2-ethyl-4-ethylsulfonyl-5-nitrobenzoyl chloride
PubChem CID140975839
Molecular FormulaC11H12ClNO5S
Molecular Weight305.74 g/mol
Exact Mass305.01
IUPAC Name2-ethyl-4-ethylsulfonyl-5-nitrobenzoyl chloride
SMILESCCc1cc(S(=O)(=O)CC)c([N+](=O)[O-])cc1C(=O)Cl
InChIInChI=1S/C11H12ClNO5S/c1-3-7-5-10(19(17,18)4-2)9(13(15)16)6-8(7)11(12)14/h5-6H,3-4H2,1-2H3
InChIKeyPKQPHVUSLCFCNU-UHFFFAOYSA-N
XLogP2.33
TPSA94.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.74
LogP ≤ 52.33
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-5-nitro-4-pentan-3-ylsulfonylbenzoyl chloride
CID 140975842
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-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-ethyl-5-methylsulfonyl-4-pentylsulfonylbenzoyl chloride
CID 18927185
4-cycloheptylsulfonyl-N-(diaminomethylidene)-2-ethyl-5-nitrobenzamide
CID 18927230
2-ethylsulfonylbenzoyl chloride
CID 18978016
1-ethylsulfonyl-2-nitrobenzene
CID 12646354
5-ethyl-2-methoxy-3-nitrobenzoyl chloride
CID 50882213
2-cyano-4-ethyl-5-nitrobenzoic acid
CID 119005455

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-ethylsulfonyl-5-nitrobenzoyl chloride?
The IUPAC name of 2-ethyl-4-ethylsulfonyl-5-nitrobenzoyl chloride (CID 140975839) is 2-ethyl-4-ethylsulfonyl-5-nitrobenzoyl chloride.
What is the SMILES notation for 2-ethyl-4-ethylsulfonyl-5-nitrobenzoyl chloride?
The canonical SMILES for 2-ethyl-4-ethylsulfonyl-5-nitrobenzoyl chloride is CCc1cc(S(=O)(=O)CC)c([N+](=O)[O-])cc1C(=O)Cl.
What is the InChIKey of 2-ethyl-4-ethylsulfonyl-5-nitrobenzoyl chloride?
The InChIKey is PKQPHVUSLCFCNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO5S/c1-3-7-5-10(19(17,18)4-2)9(13(15)16)6-8(7)11(12)14/h5-6H,3-4H2,1-2H3.
What are the key properties of 2-ethyl-4-ethylsulfonyl-5-nitrobenzoyl chloride?
2-ethyl-4-ethylsulfonyl-5-nitrobenzoyl chloride has a molecular weight of 305.74 g/mol, XLogP of 2.33, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-ethylsulfonyl-5-nitrobenzoyl chloride is sourced from PubChem (CID 140975839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).