2-propylbenzenesulfonyl chloride

C9H11ClO2S — CID 14574338

IUPAC2-propylbenzenesulfonyl chloride
SMILESCCCc1ccccc1S(=O)(=O)Cl
InChIInChI=1S/C9H11ClO2S/c1-2-5-8-6-3-4-7-9(8)13(10,11)12/h3-4,6-7H,2,5H2,1H3
InChIKeyNAURBQKSUZFYQT-UHFFFAOYSA-N
MW218.71 g/mol
LogP2.57
Rot. Bonds3

About 2-propylbenzenesulfonyl chloride

2-propylbenzenesulfonyl chloride (PubChem CID 14574338) has the molecular formula C9H11ClO2S and a molecular weight of 218.71 g/mol. Its IUPAC name is 2-propylbenzenesulfonyl chloride.

Molecular Properties

Compound Name2-propylbenzenesulfonyl chloride
PubChem CID14574338
Molecular FormulaC9H11ClO2S
Molecular Weight218.71 g/mol
Exact Mass218.02
IUPAC Name2-propylbenzenesulfonyl chloride
SMILESCCCc1ccccc1S(=O)(=O)Cl
InChIInChI=1S/C9H11ClO2S/c1-2-5-8-6-3-4-7-9(8)13(10,11)12/h3-4,6-7H,2,5H2,1H3
InChIKeyNAURBQKSUZFYQT-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 2-propylbenzenesulfonyl chloride?
The IUPAC name of 2-propylbenzenesulfonyl chloride (CID 14574338) is 2-propylbenzenesulfonyl chloride.
What is the SMILES notation for 2-propylbenzenesulfonyl chloride?
The canonical SMILES for 2-propylbenzenesulfonyl chloride is CCCc1ccccc1S(=O)(=O)Cl.
What is the InChIKey of 2-propylbenzenesulfonyl chloride?
The InChIKey is NAURBQKSUZFYQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClO2S/c1-2-5-8-6-3-4-7-9(8)13(10,11)12/h3-4,6-7H,2,5H2,1H3.
What are the key properties of 2-propylbenzenesulfonyl chloride?
2-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 2-propylbenzenesulfonyl chloride is sourced from PubChem (CID 14574338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).