2-ethylsulfonylbenzoyl chloride

C9H9ClO3S — CID 18978016

IUPAC2-ethylsulfonylbenzoyl chloride
SMILESCCS(=O)(=O)c1ccccc1C(=O)Cl
InChIInChI=1S/C9H9ClO3S/c1-2-14(12,13)8-6-4-3-5-7(8)9(10)11/h3-6H,2H2,1H3
InChIKeyRAZSFYCXYAZINF-UHFFFAOYSA-N
MW232.69 g/mol
LogP1.86
Rot. Bonds3

About 2-ethylsulfonylbenzoyl chloride

2-ethylsulfonylbenzoyl chloride (PubChem CID 18978016) has the molecular formula C9H9ClO3S and a molecular weight of 232.69 g/mol. Its IUPAC name is 2-ethylsulfonylbenzoyl chloride.

Molecular Properties

Compound Name2-ethylsulfonylbenzoyl chloride
PubChem CID18978016
Molecular FormulaC9H9ClO3S
Molecular Weight232.69 g/mol
Exact Mass232.00
IUPAC Name2-ethylsulfonylbenzoyl chloride
SMILESCCS(=O)(=O)c1ccccc1C(=O)Cl
InChIInChI=1S/C9H9ClO3S/c1-2-14(12,13)8-6-4-3-5-7(8)9(10)11/h3-6H,2H2,1H3
InChIKeyRAZSFYCXYAZINF-UHFFFAOYSA-N
XLogP1.86
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.69
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-ethylsulfonylphenyl)ethanone
CID 118020273
N-(2-amino-2-methylpropyl)-2-ethylsulfonylbenzamide
CID 119629127
2-ethylsulfonyl-N-(1-hydroxypropan-2-yl)-N-methylbenzamide
CID 104553452
2-ethylsulfonyl-N-(4-methylphenyl)benzamide
CID 17414707
N-ethyl-2-ethylsulfonyl-N-(2-hydroxy-2-methylpropyl)benzamide
CID 79377923
(2R)-2-[(2-ethylsulfonylbenzoyl)amino]propanoic acid
CID 54991408
2-ethylsulfonyl-N-heptylbenzamide
CID 46779028
2-ethylsulfonyl-N-(1-hydroxybutan-2-yl)benzamide
CID 43393208
N-(4-ethylphenyl)-2-ethylsulfonylbenzamide
CID 16604948
2-ethylsulfonyl-N,N-bis(2-methoxyethyl)benzamide
CID 55435906
2-butylsulfonylbenzohydrazide
CID 23293458
2-ethylsulfonyl-N-[(3-methyloxetan-3-yl)methyl]benzamide
CID 78956982

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfonylbenzoyl chloride?
The IUPAC name of 2-ethylsulfonylbenzoyl chloride (CID 18978016) is 2-ethylsulfonylbenzoyl chloride.
What is the SMILES notation for 2-ethylsulfonylbenzoyl chloride?
The canonical SMILES for 2-ethylsulfonylbenzoyl chloride is CCS(=O)(=O)c1ccccc1C(=O)Cl.
What is the InChIKey of 2-ethylsulfonylbenzoyl chloride?
The InChIKey is RAZSFYCXYAZINF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClO3S/c1-2-14(12,13)8-6-4-3-5-7(8)9(10)11/h3-6H,2H2,1H3.
What are the key properties of 2-ethylsulfonylbenzoyl chloride?
2-ethylsulfonylbenzoyl chloride has a molecular weight of 232.69 g/mol, XLogP of 1.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfonylbenzoyl chloride is sourced from PubChem (CID 18978016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).