4-phenylbutane-1-sulfonyl chloride

C10H13ClO2S — CID 13237419

IUPAC4-phenylbutane-1-sulfonyl chloride
SMILESO=S(=O)(Cl)CCCCc1ccccc1
InChIInChI=1S/C10H13ClO2S/c11-14(12,13)9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2
InChIKeySTNOVOXCNZFDME-UHFFFAOYSA-N
MW232.73 g/mol
LogP2.58
Rot. Bonds5

About 4-phenylbutane-1-sulfonyl chloride

4-phenylbutane-1-sulfonyl chloride (PubChem CID 13237419) has the molecular formula C10H13ClO2S and a molecular weight of 232.73 g/mol. Its IUPAC name is 4-phenylbutane-1-sulfonyl chloride.

Molecular Properties

Compound Name4-phenylbutane-1-sulfonyl chloride
PubChem CID13237419
Molecular FormulaC10H13ClO2S
Molecular Weight232.73 g/mol
Exact Mass232.03
IUPAC Name4-phenylbutane-1-sulfonyl chloride
SMILESO=S(=O)(Cl)CCCCc1ccccc1
InChIInChI=1S/C10H13ClO2S/c11-14(12,13)9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2
InChIKeySTNOVOXCNZFDME-UHFFFAOYSA-N
XLogP2.58
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.73
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-phenylbutane-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-(4-phenylbutylsulfonyl)butylbenzene
CID 70468291
6-phenylhexane-1-sulfonamide
CID 67179834
10-phenyldecane-1-sulfonic acid
CID 58984189
4-phenylbutylbenzene
CID 141301927
4-(4-propan-2-ylphenyl)butane-1-sulfonyl chloride
CID 98777813
3-(4-chlorophenyl)propane-1-sulfonyl chloride
CID 23081194
7-(2-phenylmethoxyphenyl)heptane-1-sulfonyl chloride
CID 25017342
hafnium;4-phenylbutylbenzene
CID 175889972
methane;4-phenylbutylbenzene
CID 173386802
pentylbenzene
CID 91255123
heptylbenzene
CID 91456779
4-(3-chloro-4-fluorophenyl)butane-1-sulfonyl chloride
CID 98703148

Frequently Asked Questions

What is the IUPAC name of 4-phenylbutane-1-sulfonyl chloride?
The IUPAC name of 4-phenylbutane-1-sulfonyl chloride (CID 13237419) is 4-phenylbutane-1-sulfonyl chloride.
What is the SMILES notation for 4-phenylbutane-1-sulfonyl chloride?
The canonical SMILES for 4-phenylbutane-1-sulfonyl chloride is O=S(=O)(Cl)CCCCc1ccccc1.
What is the InChIKey of 4-phenylbutane-1-sulfonyl chloride?
The InChIKey is STNOVOXCNZFDME-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClO2S/c11-14(12,13)9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2.
What are the key properties of 4-phenylbutane-1-sulfonyl chloride?
4-phenylbutane-1-sulfonyl chloride has a molecular weight of 232.73 g/mol, XLogP of 2.58, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenylbutane-1-sulfonyl chloride is sourced from PubChem (CID 13237419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).