2-oxohexyl 4-chlorobenzenesulfonate

C12H15ClO4S — CID 13003240

IUPAC2-oxohexyl 4-chlorobenzenesulfonate
SMILESCCCCC(=O)COS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C12H15ClO4S/c1-2-3-4-11(14)9-17-18(15,16)12-7-5-10(13)6-8-12/h5-8H,2-4,9H2,1H3
InChIKeyIQPFGEHSWKUCKW-UHFFFAOYSA-N
MW290.77 g/mol
LogP2.80
Rot. Bonds7

About 2-oxohexyl 4-chlorobenzenesulfonate

2-oxohexyl 4-chlorobenzenesulfonate (PubChem CID 13003240) has the molecular formula C12H15ClO4S and a molecular weight of 290.77 g/mol. Its IUPAC name is 2-oxohexyl 4-chlorobenzenesulfonate.

Molecular Properties

Compound Name2-oxohexyl 4-chlorobenzenesulfonate
PubChem CID13003240
Molecular FormulaC12H15ClO4S
Molecular Weight290.77 g/mol
Exact Mass290.04
IUPAC Name2-oxohexyl 4-chlorobenzenesulfonate
SMILESCCCCC(=O)COS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C12H15ClO4S/c1-2-3-4-11(14)9-17-18(15,16)12-7-5-10(13)6-8-12/h5-8H,2-4,9H2,1H3
InChIKeyIQPFGEHSWKUCKW-UHFFFAOYSA-N
XLogP2.80
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.77
LogP ≤ 52.80
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-oxohexyl 4-chlorobenzenesulfonate?
The IUPAC name of 2-oxohexyl 4-chlorobenzenesulfonate (CID 13003240) is 2-oxohexyl 4-chlorobenzenesulfonate.
What is the SMILES notation for 2-oxohexyl 4-chlorobenzenesulfonate?
The canonical SMILES for 2-oxohexyl 4-chlorobenzenesulfonate is CCCCC(=O)COS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-oxohexyl 4-chlorobenzenesulfonate?
The InChIKey is IQPFGEHSWKUCKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO4S/c1-2-3-4-11(14)9-17-18(15,16)12-7-5-10(13)6-8-12/h5-8H,2-4,9H2,1H3.
What are the key properties of 2-oxohexyl 4-chlorobenzenesulfonate?
2-oxohexyl 4-chlorobenzenesulfonate has a molecular weight of 290.77 g/mol, XLogP of 2.80, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxohexyl 4-chlorobenzenesulfonate is sourced from PubChem (CID 13003240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).