4-(4-propan-2-ylphenyl)butane-1-sulfonyl chloride

C13H19ClO2S — CID 98777813

IUPAC4-(4-propan-2-ylphenyl)butane-1-sulfonyl chloride
SMILESCC(C)c1ccc(CCCCS(=O)(=O)Cl)cc1
InChIInChI=1S/C13H19ClO2S/c1-11(2)13-8-6-12(7-9-13)5-3-4-10-17(14,15)16/h6-9,11H,3-5,10H2,1-2H3
InChIKeyVMNHOEPZPRZUPM-UHFFFAOYSA-N
MW274.81 g/mol
LogP3.70
Rot. Bonds6

About 4-(4-propan-2-ylphenyl)butane-1-sulfonyl chloride

4-(4-propan-2-ylphenyl)butane-1-sulfonyl chloride (PubChem CID 98777813) has the molecular formula C13H19ClO2S and a molecular weight of 274.81 g/mol. Its IUPAC name is 4-(4-propan-2-ylphenyl)butane-1-sulfonyl chloride.

Molecular Properties

Compound Name4-(4-propan-2-ylphenyl)butane-1-sulfonyl chloride
PubChem CID98777813
Molecular FormulaC13H19ClO2S
Molecular Weight274.81 g/mol
Exact Mass274.08
IUPAC Name4-(4-propan-2-ylphenyl)butane-1-sulfonyl chloride
SMILESCC(C)c1ccc(CCCCS(=O)(=O)Cl)cc1
InChIInChI=1S/C13H19ClO2S/c1-11(2)13-8-6-12(7-9-13)5-3-4-10-17(14,15)16/h6-9,11H,3-5,10H2,1-2H3
InChIKeyVMNHOEPZPRZUPM-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-(4-propan-2-ylphenyl)butane-1-sulfonyl chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-propan-2-ylphenyl)methanesulfonyl chloride
CID 16776213
4-phenylbutane-1-sulfonyl chloride
CID 13237419
3-(4-chlorophenyl)propane-1-sulfonyl chloride
CID 23081194
4-(3-chloro-4-fluorophenyl)butane-1-sulfonyl chloride
CID 98703148
2-(4-butylphenyl)propane-1-sulfonyl chloride
CID 112519919
1-butyl-4-propan-2-ylbenzene;hexane
CID 142937575
1-butyl-4-propan-2-ylbenzene;1,4-di(propan-2-yl)benzene;methane
CID 176687578
ethane;3-(4-propan-2-ylphenyl)propane-1-thiol
CID 144873954
1-heptyl-4-(4-propan-2-ylphenyl)benzene
CID 58842076
1-butyl-4-ethylbenzene;ethane;1-ethyl-4-propan-2-ylbenzene;methane
CID 176687496
3-(4-ethoxyphenyl)propane-1-sulfonyl chloride
CID 98790103
6-(4-butylphenoxy)hexane-1-sulfonyl chloride
CID 115493524

Frequently Asked Questions

What is the IUPAC name of 4-(4-propan-2-ylphenyl)butane-1-sulfonyl chloride?
The IUPAC name of 4-(4-propan-2-ylphenyl)butane-1-sulfonyl chloride (CID 98777813) is 4-(4-propan-2-ylphenyl)butane-1-sulfonyl chloride.
What is the SMILES notation for 4-(4-propan-2-ylphenyl)butane-1-sulfonyl chloride?
The canonical SMILES for 4-(4-propan-2-ylphenyl)butane-1-sulfonyl chloride is CC(C)c1ccc(CCCCS(=O)(=O)Cl)cc1.
What is the InChIKey of 4-(4-propan-2-ylphenyl)butane-1-sulfonyl chloride?
The InChIKey is VMNHOEPZPRZUPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClO2S/c1-11(2)13-8-6-12(7-9-13)5-3-4-10-17(14,15)16/h6-9,11H,3-5,10H2,1-2H3.
What are the key properties of 4-(4-propan-2-ylphenyl)butane-1-sulfonyl chloride?
4-(4-propan-2-ylphenyl)butane-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 4-(4-propan-2-ylphenyl)butane-1-sulfonyl chloride is sourced from PubChem (CID 98777813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).