4-butoxybenzenesulfonyl chloride

C10H13ClO3S — CID 517990

IUPAC4-butoxybenzenesulfonyl chloride
SMILESCCCCOc1ccc(S(=O)(=O)Cl)cc1
InChIInChI=1S/C10H13ClO3S/c1-2-3-8-14-9-4-6-10(7-5-9)15(11,12)13/h4-7H,2-3,8H2,1H3
InChIKeyHGKWMUBXVMFXNC-UHFFFAOYSA-N
MW248.73 g/mol
LogP2.79
Rot. Bonds5

About 4-butoxybenzenesulfonyl chloride

4-butoxybenzenesulfonyl chloride (PubChem CID 517990) has the molecular formula C10H13ClO3S and a molecular weight of 248.73 g/mol. Its IUPAC name is 4-butoxybenzenesulfonyl chloride.

Molecular Properties

Compound Name4-butoxybenzenesulfonyl chloride
PubChem CID517990
Molecular FormulaC10H13ClO3S
Molecular Weight248.73 g/mol
Exact Mass248.03
IUPAC Name4-butoxybenzenesulfonyl chloride
SMILESCCCCOc1ccc(S(=O)(=O)Cl)cc1
InChIInChI=1S/C10H13ClO3S/c1-2-3-8-14-9-4-6-10(7-5-9)15(11,12)13/h4-7H,2-3,8H2,1H3
InChIKeyHGKWMUBXVMFXNC-UHFFFAOYSA-N
XLogP2.79
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.73
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-butoxybenzenesulfonyl chloride?
The IUPAC name of 4-butoxybenzenesulfonyl chloride (CID 517990) is 4-butoxybenzenesulfonyl chloride.
What is the SMILES notation for 4-butoxybenzenesulfonyl chloride?
The canonical SMILES for 4-butoxybenzenesulfonyl chloride is CCCCOc1ccc(S(=O)(=O)Cl)cc1.
What is the InChIKey of 4-butoxybenzenesulfonyl chloride?
The InChIKey is HGKWMUBXVMFXNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClO3S/c1-2-3-8-14-9-4-6-10(7-5-9)15(11,12)13/h4-7H,2-3,8H2,1H3.
What are the key properties of 4-butoxybenzenesulfonyl chloride?
4-butoxybenzenesulfonyl chloride has a molecular weight of 248.73 g/mol, XLogP of 2.79, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxybenzenesulfonyl chloride is sourced from PubChem (CID 517990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).