2-oxoundecyl 4-chlorobenzenesulfonate

C17H25ClO4S — CID 13003243

IUPAC2-oxoundecyl 4-chlorobenzenesulfonate
SMILESCCCCCCCCCC(=O)COS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H25ClO4S/c1-2-3-4-5-6-7-8-9-16(19)14-22-23(20,21)17-12-10-15(18)11-13-17/h10-13H,2-9,14H2,1H3
InChIKeyQJEVTRSTXVJGPL-UHFFFAOYSA-N
MW360.90 g/mol
LogP4.76
Rot. Bonds12

About 2-oxoundecyl 4-chlorobenzenesulfonate

2-oxoundecyl 4-chlorobenzenesulfonate (PubChem CID 13003243) has the molecular formula C17H25ClO4S and a molecular weight of 360.90 g/mol. Its IUPAC name is 2-oxoundecyl 4-chlorobenzenesulfonate.

Molecular Properties

Compound Name2-oxoundecyl 4-chlorobenzenesulfonate
PubChem CID13003243
Molecular FormulaC17H25ClO4S
Molecular Weight360.90 g/mol
Exact Mass360.12
IUPAC Name2-oxoundecyl 4-chlorobenzenesulfonate
SMILESCCCCCCCCCC(=O)COS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H25ClO4S/c1-2-3-4-5-6-7-8-9-16(19)14-22-23(20,21)17-12-10-15(18)11-13-17/h10-13H,2-9,14H2,1H3
InChIKeyQJEVTRSTXVJGPL-UHFFFAOYSA-N
XLogP4.76
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.90
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-oxoundecyl 4-chlorobenzenesulfonate?
The IUPAC name of 2-oxoundecyl 4-chlorobenzenesulfonate (CID 13003243) is 2-oxoundecyl 4-chlorobenzenesulfonate.
What is the SMILES notation for 2-oxoundecyl 4-chlorobenzenesulfonate?
The canonical SMILES for 2-oxoundecyl 4-chlorobenzenesulfonate is CCCCCCCCCC(=O)COS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-oxoundecyl 4-chlorobenzenesulfonate?
The InChIKey is QJEVTRSTXVJGPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClO4S/c1-2-3-4-5-6-7-8-9-16(19)14-22-23(20,21)17-12-10-15(18)11-13-17/h10-13H,2-9,14H2,1H3.
What are the key properties of 2-oxoundecyl 4-chlorobenzenesulfonate?
2-oxoundecyl 4-chlorobenzenesulfonate has a molecular weight of 360.90 g/mol, XLogP of 4.76, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxoundecyl 4-chlorobenzenesulfonate is sourced from PubChem (CID 13003243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).