2-oxodecyl 2,4-dimethoxybenzenesulfonate

C18H28O6S — CID 13003280

IUPAC2-oxodecyl 2,4-dimethoxybenzenesulfonate
SMILESCCCCCCCCC(=O)COS(=O)(=O)c1ccc(OC)cc1OC
InChIInChI=1S/C18H28O6S/c1-4-5-6-7-8-9-10-15(19)14-24-25(20,21)18-12-11-16(22-2)13-17(18)23-3/h11-13H,4-10,14H2,1-3H3
InChIKeyKPDYODMSYQVBDU-UHFFFAOYSA-N
MW372.48 g/mol
LogP3.73
Rot. Bonds13

About 2-oxodecyl 2,4-dimethoxybenzenesulfonate

2-oxodecyl 2,4-dimethoxybenzenesulfonate (PubChem CID 13003280) has the molecular formula C18H28O6S and a molecular weight of 372.48 g/mol. Its IUPAC name is 2-oxodecyl 2,4-dimethoxybenzenesulfonate.

Molecular Properties

Compound Name2-oxodecyl 2,4-dimethoxybenzenesulfonate
PubChem CID13003280
Molecular FormulaC18H28O6S
Molecular Weight372.48 g/mol
Exact Mass372.16
IUPAC Name2-oxodecyl 2,4-dimethoxybenzenesulfonate
SMILESCCCCCCCCC(=O)COS(=O)(=O)c1ccc(OC)cc1OC
InChIInChI=1S/C18H28O6S/c1-4-5-6-7-8-9-10-15(19)14-24-25(20,21)18-12-11-16(22-2)13-17(18)23-3/h11-13H,4-10,14H2,1-3H3
InChIKeyKPDYODMSYQVBDU-UHFFFAOYSA-N
XLogP3.73
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.48
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-oxodecyl 2,4-dimethoxybenzenesulfonate?
The IUPAC name of 2-oxodecyl 2,4-dimethoxybenzenesulfonate (CID 13003280) is 2-oxodecyl 2,4-dimethoxybenzenesulfonate.
What is the SMILES notation for 2-oxodecyl 2,4-dimethoxybenzenesulfonate?
The canonical SMILES for 2-oxodecyl 2,4-dimethoxybenzenesulfonate is CCCCCCCCC(=O)COS(=O)(=O)c1ccc(OC)cc1OC.
What is the InChIKey of 2-oxodecyl 2,4-dimethoxybenzenesulfonate?
The InChIKey is KPDYODMSYQVBDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O6S/c1-4-5-6-7-8-9-10-15(19)14-24-25(20,21)18-12-11-16(22-2)13-17(18)23-3/h11-13H,4-10,14H2,1-3H3.
What are the key properties of 2-oxodecyl 2,4-dimethoxybenzenesulfonate?
2-oxodecyl 2,4-dimethoxybenzenesulfonate has a molecular weight of 372.48 g/mol, XLogP of 3.73, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxodecyl 2,4-dimethoxybenzenesulfonate is sourced from PubChem (CID 13003280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).