3-ethylbenzenesulfonyl chloride

C8H9ClO2S — CID 14574347

IUPAC3-ethylbenzenesulfonyl chloride
SMILESCCc1cccc(S(=O)(=O)Cl)c1
InChIInChI=1S/C8H9ClO2S/c1-2-7-4-3-5-8(6-7)12(9,10)11/h3-6H,2H2,1H3
InChIKeyVIVGANIZOCUFFE-UHFFFAOYSA-N
MW204.68 g/mol
LogP2.18
Rot. Bonds2

About 3-ethylbenzenesulfonyl chloride

3-ethylbenzenesulfonyl chloride (PubChem CID 14574347) has the molecular formula C8H9ClO2S and a molecular weight of 204.68 g/mol. Its IUPAC name is 3-ethylbenzenesulfonyl chloride.

Molecular Properties

Compound Name3-ethylbenzenesulfonyl chloride
PubChem CID14574347
Molecular FormulaC8H9ClO2S
Molecular Weight204.68 g/mol
Exact Mass204.00
IUPAC Name3-ethylbenzenesulfonyl chloride
SMILESCCc1cccc(S(=O)(=O)Cl)c1
InChIInChI=1S/C8H9ClO2S/c1-2-7-4-3-5-8(6-7)12(9,10)11/h3-6H,2H2,1H3
InChIKeyVIVGANIZOCUFFE-UHFFFAOYSA-N
XLogP2.18
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.68
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-ethylbenzenesulfonyl chloride?
The IUPAC name of 3-ethylbenzenesulfonyl chloride (CID 14574347) is 3-ethylbenzenesulfonyl chloride.
What is the SMILES notation for 3-ethylbenzenesulfonyl chloride?
The canonical SMILES for 3-ethylbenzenesulfonyl chloride is CCc1cccc(S(=O)(=O)Cl)c1.
What is the InChIKey of 3-ethylbenzenesulfonyl chloride?
The InChIKey is VIVGANIZOCUFFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClO2S/c1-2-7-4-3-5-8(6-7)12(9,10)11/h3-6H,2H2,1H3.
What are the key properties of 3-ethylbenzenesulfonyl chloride?
3-ethylbenzenesulfonyl chloride has a molecular weight of 204.68 g/mol, XLogP of 2.18, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylbenzenesulfonyl chloride is sourced from PubChem (CID 14574347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).