2-oxopentyl 4-chlorobenzenesulfonate

C11H13ClO4S — CID 12821697

IUPAC2-oxopentyl 4-chlorobenzenesulfonate
SMILESCCCC(=O)COS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C11H13ClO4S/c1-2-3-10(13)8-16-17(14,15)11-6-4-9(12)5-7-11/h4-7H,2-3,8H2,1H3
InChIKeyAAPHDVXGPBEOGI-UHFFFAOYSA-N
MW276.74 g/mol
LogP2.41
Rot. Bonds6

About 2-oxopentyl 4-chlorobenzenesulfonate

2-oxopentyl 4-chlorobenzenesulfonate (PubChem CID 12821697) has the molecular formula C11H13ClO4S and a molecular weight of 276.74 g/mol. Its IUPAC name is 2-oxopentyl 4-chlorobenzenesulfonate.

Molecular Properties

Compound Name2-oxopentyl 4-chlorobenzenesulfonate
PubChem CID12821697
Molecular FormulaC11H13ClO4S
Molecular Weight276.74 g/mol
Exact Mass276.02
IUPAC Name2-oxopentyl 4-chlorobenzenesulfonate
SMILESCCCC(=O)COS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C11H13ClO4S/c1-2-3-10(13)8-16-17(14,15)11-6-4-9(12)5-7-11/h4-7H,2-3,8H2,1H3
InChIKeyAAPHDVXGPBEOGI-UHFFFAOYSA-N
XLogP2.41
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.74
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-oxopentyl 4-chlorobenzenesulfonate?
The IUPAC name of 2-oxopentyl 4-chlorobenzenesulfonate (CID 12821697) is 2-oxopentyl 4-chlorobenzenesulfonate.
What is the SMILES notation for 2-oxopentyl 4-chlorobenzenesulfonate?
The canonical SMILES for 2-oxopentyl 4-chlorobenzenesulfonate is CCCC(=O)COS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-oxopentyl 4-chlorobenzenesulfonate?
The InChIKey is AAPHDVXGPBEOGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO4S/c1-2-3-10(13)8-16-17(14,15)11-6-4-9(12)5-7-11/h4-7H,2-3,8H2,1H3.
What are the key properties of 2-oxopentyl 4-chlorobenzenesulfonate?
2-oxopentyl 4-chlorobenzenesulfonate has a molecular weight of 276.74 g/mol, XLogP of 2.41, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxopentyl 4-chlorobenzenesulfonate is sourced from PubChem (CID 12821697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).