4-propylbenzenesulfonyl chloride

C9H11ClO2S — CID 2737222

IUPAC4-propylbenzenesulfonyl chloride
SMILESCCCc1ccc(S(=O)(=O)Cl)cc1
InChIInChI=1S/C9H11ClO2S/c1-2-3-8-4-6-9(7-5-8)13(10,11)12/h4-7H,2-3H2,1H3
InChIKeyLEFGAGRZHLNPLS-UHFFFAOYSA-N
MW218.71 g/mol
LogP2.57
Rot. Bonds3

About 4-propylbenzenesulfonyl chloride

4-propylbenzenesulfonyl chloride (PubChem CID 2737222) has the molecular formula C9H11ClO2S and a molecular weight of 218.71 g/mol. Its IUPAC name is 4-propylbenzenesulfonyl chloride.

Molecular Properties

Compound Name4-propylbenzenesulfonyl chloride
PubChem CID2737222
Molecular FormulaC9H11ClO2S
Molecular Weight218.71 g/mol
Exact Mass218.02
IUPAC Name4-propylbenzenesulfonyl chloride
SMILESCCCc1ccc(S(=O)(=O)Cl)cc1
InChIInChI=1S/C9H11ClO2S/c1-2-3-8-4-6-9(7-5-8)13(10,11)12/h4-7H,2-3H2,1H3
InChIKeyLEFGAGRZHLNPLS-UHFFFAOYSA-N
XLogP2.57
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.71
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-propylbenzenesulfonyl chloride?
The IUPAC name of 4-propylbenzenesulfonyl chloride (CID 2737222) is 4-propylbenzenesulfonyl chloride.
What is the SMILES notation for 4-propylbenzenesulfonyl chloride?
The canonical SMILES for 4-propylbenzenesulfonyl chloride is CCCc1ccc(S(=O)(=O)Cl)cc1.
What is the InChIKey of 4-propylbenzenesulfonyl chloride?
The InChIKey is LEFGAGRZHLNPLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClO2S/c1-2-3-8-4-6-9(7-5-8)13(10,11)12/h4-7H,2-3H2,1H3.
What are the key properties of 4-propylbenzenesulfonyl chloride?
4-propylbenzenesulfonyl chloride has a molecular weight of 218.71 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propylbenzenesulfonyl chloride is sourced from PubChem (CID 2737222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).