4-(2,5-dimethylphenyl)butane-1-sulfonyl chloride

C12H17ClO2S — CID 98702218

IUPAC4-(2,5-dimethylphenyl)butane-1-sulfonyl chloride
SMILESCc1ccc(C)c(CCCCS(=O)(=O)Cl)c1
InChIInChI=1S/C12H17ClO2S/c1-10-6-7-11(2)12(9-10)5-3-4-8-16(13,14)15/h6-7,9H,3-5,8H2,1-2H3
InChIKeyFPNYXQGYFDSAMG-UHFFFAOYSA-N
MW260.79 g/mol
LogP3.19
Rot. Bonds5

About 4-(2,5-dimethylphenyl)butane-1-sulfonyl chloride

4-(2,5-dimethylphenyl)butane-1-sulfonyl chloride (PubChem CID 98702218) has the molecular formula C12H17ClO2S and a molecular weight of 260.79 g/mol. Its IUPAC name is 4-(2,5-dimethylphenyl)butane-1-sulfonyl chloride.

Molecular Properties

Compound Name4-(2,5-dimethylphenyl)butane-1-sulfonyl chloride
PubChem CID98702218
Molecular FormulaC12H17ClO2S
Molecular Weight260.79 g/mol
Exact Mass260.06
IUPAC Name4-(2,5-dimethylphenyl)butane-1-sulfonyl chloride
SMILESCc1ccc(C)c(CCCCS(=O)(=O)Cl)c1
InChIInChI=1S/C12H17ClO2S/c1-10-6-7-11(2)12(9-10)5-3-4-8-16(13,14)15/h6-7,9H,3-5,8H2,1-2H3
InChIKeyFPNYXQGYFDSAMG-UHFFFAOYSA-N
XLogP3.19
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 ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dimethylphenyl)butane-1-sulfonyl chloride?
The IUPAC name of 4-(2,5-dimethylphenyl)butane-1-sulfonyl chloride (CID 98702218) is 4-(2,5-dimethylphenyl)butane-1-sulfonyl chloride.
What is the SMILES notation for 4-(2,5-dimethylphenyl)butane-1-sulfonyl chloride?
The canonical SMILES for 4-(2,5-dimethylphenyl)butane-1-sulfonyl chloride is Cc1ccc(C)c(CCCCS(=O)(=O)Cl)c1.
What is the InChIKey of 4-(2,5-dimethylphenyl)butane-1-sulfonyl chloride?
The InChIKey is FPNYXQGYFDSAMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClO2S/c1-10-6-7-11(2)12(9-10)5-3-4-8-16(13,14)15/h6-7,9H,3-5,8H2,1-2H3.
What are the key properties of 4-(2,5-dimethylphenyl)butane-1-sulfonyl chloride?
4-(2,5-dimethylphenyl)butane-1-sulfonyl chloride has a molecular weight of 260.79 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dimethylphenyl)butane-1-sulfonyl chloride is sourced from PubChem (CID 98702218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).