2-phenylpropane-1-sulfonyl chloride

C9H11ClO2S — CID 18546472

IUPAC2-phenylpropane-1-sulfonyl chloride
SMILESCC(CS(=O)(=O)Cl)c1ccccc1
InChIInChI=1S/C9H11ClO2S/c1-8(7-13(10,11)12)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3
InChIKeyURGJZUKWCQVXCR-UHFFFAOYSA-N
MW218.71 g/mol
LogP2.36
Rot. Bonds3

About 2-phenylpropane-1-sulfonyl chloride

2-phenylpropane-1-sulfonyl chloride (PubChem CID 18546472) has the molecular formula C9H11ClO2S and a molecular weight of 218.71 g/mol. Its IUPAC name is 2-phenylpropane-1-sulfonyl chloride.

Molecular Properties

Compound Name2-phenylpropane-1-sulfonyl chloride
PubChem CID18546472
Molecular FormulaC9H11ClO2S
Molecular Weight218.71 g/mol
Exact Mass218.02
IUPAC Name2-phenylpropane-1-sulfonyl chloride
SMILESCC(CS(=O)(=O)Cl)c1ccccc1
InChIInChI=1S/C9H11ClO2S/c1-8(7-13(10,11)12)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3
InChIKeyURGJZUKWCQVXCR-UHFFFAOYSA-N
XLogP2.36
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 ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-phenylpropane-1-sulfonyl chloride?
The IUPAC name of 2-phenylpropane-1-sulfonyl chloride (CID 18546472) is 2-phenylpropane-1-sulfonyl chloride.
What is the SMILES notation for 2-phenylpropane-1-sulfonyl chloride?
The canonical SMILES for 2-phenylpropane-1-sulfonyl chloride is CC(CS(=O)(=O)Cl)c1ccccc1.
What is the InChIKey of 2-phenylpropane-1-sulfonyl chloride?
The InChIKey is URGJZUKWCQVXCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClO2S/c1-8(7-13(10,11)12)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3.
What are the key properties of 2-phenylpropane-1-sulfonyl chloride?
2-phenylpropane-1-sulfonyl chloride has a molecular weight of 218.71 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylpropane-1-sulfonyl chloride is sourced from PubChem (CID 18546472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).