3-ethyl-4-phenylbenzenesulfonyl chloride

C14H13ClO2S — CID 87181125

IUPAC3-ethyl-4-phenylbenzenesulfonyl chloride
SMILESCCc1cc(S(=O)(=O)Cl)ccc1-c1ccccc1
InChIInChI=1S/C14H13ClO2S/c1-2-11-10-13(18(15,16)17)8-9-14(11)12-6-4-3-5-7-12/h3-10H,2H2,1H3
InChIKeyHWIUWTVCYKMHGZ-UHFFFAOYSA-N
MW280.78 g/mol
LogP3.84
Rot. Bonds3

About 3-ethyl-4-phenylbenzenesulfonyl chloride

3-ethyl-4-phenylbenzenesulfonyl chloride (PubChem CID 87181125) has the molecular formula C14H13ClO2S and a molecular weight of 280.78 g/mol. Its IUPAC name is 3-ethyl-4-phenylbenzenesulfonyl chloride.

Molecular Properties

Compound Name3-ethyl-4-phenylbenzenesulfonyl chloride
PubChem CID87181125
Molecular FormulaC14H13ClO2S
Molecular Weight280.78 g/mol
Exact Mass280.03
IUPAC Name3-ethyl-4-phenylbenzenesulfonyl chloride
SMILESCCc1cc(S(=O)(=O)Cl)ccc1-c1ccccc1
InChIInChI=1S/C14H13ClO2S/c1-2-11-10-13(18(15,16)17)8-9-14(11)12-6-4-3-5-7-12/h3-10H,2H2,1H3
InChIKeyHWIUWTVCYKMHGZ-UHFFFAOYSA-N
XLogP3.84
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.78
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-phenylbenzenesulfonyl chloride?
The IUPAC name of 3-ethyl-4-phenylbenzenesulfonyl chloride (CID 87181125) is 3-ethyl-4-phenylbenzenesulfonyl chloride.
What is the SMILES notation for 3-ethyl-4-phenylbenzenesulfonyl chloride?
The canonical SMILES for 3-ethyl-4-phenylbenzenesulfonyl chloride is CCc1cc(S(=O)(=O)Cl)ccc1-c1ccccc1.
What is the InChIKey of 3-ethyl-4-phenylbenzenesulfonyl chloride?
The InChIKey is HWIUWTVCYKMHGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClO2S/c1-2-11-10-13(18(15,16)17)8-9-14(11)12-6-4-3-5-7-12/h3-10H,2H2,1H3.
What are the key properties of 3-ethyl-4-phenylbenzenesulfonyl chloride?
3-ethyl-4-phenylbenzenesulfonyl chloride has a molecular weight of 280.78 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-phenylbenzenesulfonyl chloride is sourced from PubChem (CID 87181125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).