(2-pentan-3-ylphenyl)methanesulfonyl chloride

C12H17ClO2S — CID 84710322

IUPAC(2-pentan-3-ylphenyl)methanesulfonyl chloride
SMILESCCC(CC)c1ccccc1CS(=O)(=O)Cl
InChIInChI=1S/C12H17ClO2S/c1-3-10(4-2)12-8-6-5-7-11(12)9-16(13,14)15/h5-8,10H,3-4,9H2,1-2H3
InChIKeyMNLQLHOSHCAWNT-UHFFFAOYSA-N
MW260.79 g/mol
LogP3.66
Rot. Bonds5

About (2-pentan-3-ylphenyl)methanesulfonyl chloride

(2-pentan-3-ylphenyl)methanesulfonyl chloride (PubChem CID 84710322) has the molecular formula C12H17ClO2S and a molecular weight of 260.79 g/mol. Its IUPAC name is (2-pentan-3-ylphenyl)methanesulfonyl chloride.

Molecular Properties

Compound Name(2-pentan-3-ylphenyl)methanesulfonyl chloride
PubChem CID84710322
Molecular FormulaC12H17ClO2S
Molecular Weight260.79 g/mol
Exact Mass260.06
IUPAC Name(2-pentan-3-ylphenyl)methanesulfonyl chloride
SMILESCCC(CC)c1ccccc1CS(=O)(=O)Cl
InChIInChI=1S/C12H17ClO2S/c1-3-10(4-2)12-8-6-5-7-11(12)9-16(13,14)15/h5-8,10H,3-4,9H2,1-2H3
InChIKeyMNLQLHOSHCAWNT-UHFFFAOYSA-N
XLogP3.66
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.79
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2-pentan-3-ylphenyl)methanesulfonyl chloride?
The IUPAC name of (2-pentan-3-ylphenyl)methanesulfonyl chloride (CID 84710322) is (2-pentan-3-ylphenyl)methanesulfonyl chloride.
What is the SMILES notation for (2-pentan-3-ylphenyl)methanesulfonyl chloride?
The canonical SMILES for (2-pentan-3-ylphenyl)methanesulfonyl chloride is CCC(CC)c1ccccc1CS(=O)(=O)Cl.
What is the InChIKey of (2-pentan-3-ylphenyl)methanesulfonyl chloride?
The InChIKey is MNLQLHOSHCAWNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClO2S/c1-3-10(4-2)12-8-6-5-7-11(12)9-16(13,14)15/h5-8,10H,3-4,9H2,1-2H3.
What are the key properties of (2-pentan-3-ylphenyl)methanesulfonyl chloride?
(2-pentan-3-ylphenyl)methanesulfonyl chloride has a molecular weight of 260.79 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-pentan-3-ylphenyl)methanesulfonyl chloride is sourced from PubChem (CID 84710322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).