2-oxononyl 4-methylbenzenesulfonate

C16H24O4S — CID 10519206

IUPAC2-oxononyl 4-methylbenzenesulfonate
SMILESCCCCCCCC(=O)COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H24O4S/c1-3-4-5-6-7-8-15(17)13-20-21(18,19)16-11-9-14(2)10-12-16/h9-12H,3-8,13H2,1-2H3
InChIKeySHDXCLSIJISSJH-UHFFFAOYSA-N
MW312.43 g/mol
LogP3.63
Rot. Bonds10

About 2-oxononyl 4-methylbenzenesulfonate

2-oxononyl 4-methylbenzenesulfonate (PubChem CID 10519206) has the molecular formula C16H24O4S and a molecular weight of 312.43 g/mol. Its IUPAC name is 2-oxononyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-oxononyl 4-methylbenzenesulfonate
PubChem CID10519206
Molecular FormulaC16H24O4S
Molecular Weight312.43 g/mol
Exact Mass312.14
IUPAC Name2-oxononyl 4-methylbenzenesulfonate
SMILESCCCCCCCC(=O)COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H24O4S/c1-3-4-5-6-7-8-15(17)13-20-21(18,19)16-11-9-14(2)10-12-16/h9-12H,3-8,13H2,1-2H3
InChIKeySHDXCLSIJISSJH-UHFFFAOYSA-N
XLogP3.63
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.43
LogP ≤ 53.63
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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Related Compounds

(3-chloro-2-oxopropyl) 4-methylbenzenesulfonate
CID 15642852
2-oxododecyl 2,3,5,6-tetramethylbenzenesulfonate
CID 13003252
undecan-1-ol;undecyl 4-methylbenzenesulfonate
CID 161348484
2-oxopentyl 4-aminobenzenesulfonate
CID 13313586
N,N-dimethylmethanamine;hexadecyl 4-methylbenzenesulfonate
CID 87071404
9-(4-methylphenyl)sulfonyloxynonanoic acid
CID 167464565
[(2R)-2-hydroxydecyl] 4-methylbenzenesulfonate
CID 10019415
2-oxotridecyl hydrogen sulfate
CID 87105845
(4-methylphenyl)sulfonyl 2-(decanoylamino)acetate
CID 175020107
(11,11,11-trifluoro-8-oxoundecyl) 4-methylbenzenesulfonate
CID 90276509
(4-methylphenyl)sulfonyl pentanoate;hydrate
CID 89388838
4-methylbenzenesulfonic acid;octadecanamide
CID 174323507

Frequently Asked Questions

What is the IUPAC name of 2-oxononyl 4-methylbenzenesulfonate?
The IUPAC name of 2-oxononyl 4-methylbenzenesulfonate (CID 10519206) is 2-oxononyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-oxononyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-oxononyl 4-methylbenzenesulfonate is CCCCCCCC(=O)COS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 2-oxononyl 4-methylbenzenesulfonate?
The InChIKey is SHDXCLSIJISSJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O4S/c1-3-4-5-6-7-8-15(17)13-20-21(18,19)16-11-9-14(2)10-12-16/h9-12H,3-8,13H2,1-2H3.
What are the key properties of 2-oxononyl 4-methylbenzenesulfonate?
2-oxononyl 4-methylbenzenesulfonate has a molecular weight of 312.43 g/mol, XLogP of 3.63, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxononyl 4-methylbenzenesulfonate is sourced from PubChem (CID 10519206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).