2-(4-butylphenyl)propane-1-sulfonyl chloride

C13H19ClO2S — CID 112519919

IUPAC2-(4-butylphenyl)propane-1-sulfonyl chloride
SMILESCCCCc1ccc(C(C)CS(=O)(=O)Cl)cc1
InChIInChI=1S/C13H19ClO2S/c1-3-4-5-12-6-8-13(9-7-12)11(2)10-17(14,15)16/h6-9,11H,3-5,10H2,1-2H3
InChIKeyGGNZVIDLMMIBQG-UHFFFAOYSA-N
MW274.81 g/mol
LogP3.70
Rot. Bonds6

About 2-(4-butylphenyl)propane-1-sulfonyl chloride

2-(4-butylphenyl)propane-1-sulfonyl chloride (PubChem CID 112519919) has the molecular formula C13H19ClO2S and a molecular weight of 274.81 g/mol. Its IUPAC name is 2-(4-butylphenyl)propane-1-sulfonyl chloride.

Molecular Properties

Compound Name2-(4-butylphenyl)propane-1-sulfonyl chloride
PubChem CID112519919
Molecular FormulaC13H19ClO2S
Molecular Weight274.81 g/mol
Exact Mass274.08
IUPAC Name2-(4-butylphenyl)propane-1-sulfonyl chloride
SMILESCCCCc1ccc(C(C)CS(=O)(=O)Cl)cc1
InChIInChI=1S/C13H19ClO2S/c1-3-4-5-12-6-8-13(9-7-12)11(2)10-17(14,15)16/h6-9,11H,3-5,10H2,1-2H3
InChIKeyGGNZVIDLMMIBQG-UHFFFAOYSA-N
XLogP3.70
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.81
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-butyl-4-[(2R)-4-(4-ethylphenyl)pentan-2-yl]benzene
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1-butyl-4-propan-2-ylbenzene;hexane
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(2S)-2-phenylpropane-1-sulfonyl chloride
CID 98112212
1-butyl-4-propan-2-ylbenzene;1,4-di(propan-2-yl)benzene;methane
CID 176687578
1-methyl-4-pentylbenzene;sulfuryl dichloride
CID 174918567
4-(4-propan-2-ylphenyl)butane-1-sulfonyl chloride
CID 98777813
4-(4-butylphenyl)pentan-1-amine
CID 82286120
1-butyl-4-ethylbenzene;ethane;1-ethyl-4-propan-2-ylbenzene;methane
CID 176687496
1-butyl-4-(1-chloro-3-methylbutyl)benzene
CID 63431905
1-(4-butylphenyl)-N-ethyl-2-methylsulfonylpropan-1-amine
CID 104518607
1-butyl-4-nonylbenzene
CID 59545302
bis(4-butylphenyl)methylphosphane
CID 90110025

Frequently Asked Questions

What is the IUPAC name of 2-(4-butylphenyl)propane-1-sulfonyl chloride?
The IUPAC name of 2-(4-butylphenyl)propane-1-sulfonyl chloride (CID 112519919) is 2-(4-butylphenyl)propane-1-sulfonyl chloride.
What is the SMILES notation for 2-(4-butylphenyl)propane-1-sulfonyl chloride?
The canonical SMILES for 2-(4-butylphenyl)propane-1-sulfonyl chloride is CCCCc1ccc(C(C)CS(=O)(=O)Cl)cc1.
What is the InChIKey of 2-(4-butylphenyl)propane-1-sulfonyl chloride?
The InChIKey is GGNZVIDLMMIBQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClO2S/c1-3-4-5-12-6-8-13(9-7-12)11(2)10-17(14,15)16/h6-9,11H,3-5,10H2,1-2H3.
What are the key properties of 2-(4-butylphenyl)propane-1-sulfonyl chloride?
2-(4-butylphenyl)propane-1-sulfonyl chloride has a molecular weight of 274.81 g/mol, XLogP of 3.70, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butylphenyl)propane-1-sulfonyl chloride is sourced from PubChem (CID 112519919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).