(3-methylidene-1-phenyloctan-4-yl) 4-methylbenzenesulfonate

C22H28O3S — CID 59861636

IUPAC(3-methylidene-1-phenyloctan-4-yl) 4-methylbenzenesulfonate
SMILESC=C(CCc1ccccc1)C(CCCC)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H28O3S/c1-4-5-11-22(19(3)14-15-20-9-7-6-8-10-20)25-26(23,24)21-16-12-18(2)13-17-21/h6-10,12-13,16-17,22H,3-5,11,14-15H2,1-2H3
InChIKeyIRXRQYWWCOCFIQ-UHFFFAOYSA-N
MW372.53 g/mol
LogP5.45
Rot. Bonds10

About (3-methylidene-1-phenyloctan-4-yl) 4-methylbenzenesulfonate

(3-methylidene-1-phenyloctan-4-yl) 4-methylbenzenesulfonate (PubChem CID 59861636) has the molecular formula C22H28O3S and a molecular weight of 372.53 g/mol. Its IUPAC name is (3-methylidene-1-phenyloctan-4-yl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(3-methylidene-1-phenyloctan-4-yl) 4-methylbenzenesulfonate
PubChem CID59861636
Molecular FormulaC22H28O3S
Molecular Weight372.53 g/mol
Exact Mass372.18
IUPAC Name(3-methylidene-1-phenyloctan-4-yl) 4-methylbenzenesulfonate
SMILESC=C(CCc1ccccc1)C(CCCC)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H28O3S/c1-4-5-11-22(19(3)14-15-20-9-7-6-8-10-20)25-26(23,24)21-16-12-18(2)13-17-21/h6-10,12-13,16-17,22H,3-5,11,14-15H2,1-2H3
InChIKeyIRXRQYWWCOCFIQ-UHFFFAOYSA-N
XLogP5.45
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.53
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3-methylidene-1-phenyloctan-4-yl) 4-methylbenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-(4-methylphenyl)sulfonyloxyhexanoic acid
CID 87372485
1-phenylnonan-3-yl 4-methylbenzenesulfonate
CID 102579400
[(2R)-1-oxo-1-phenyloctan-2-yl] 4-methylbenzenesulfonate
CID 102314979
[(2R)-1-phenyloctan-2-yl] 4-methylbenzenesulfonate
CID 102412656
1-phenylhex-4-yn-3-yl 4-methylbenzenesulfonate
CID 138982909
(1-oxo-4-phenylbutan-2-yl) 4-methylbenzenesulfonate
CID 11782120
(1,1-dichloro-4-phenylbutan-2-yl) 4-methylbenzenesulfonate
CID 134875264
2-(benzenesulfonyl)heptan-3-yl 4-methylbenzenesulfonate
CID 12776927
(6,6,6-trifluoro-1-phenylhex-4-yn-3-yl) 4-methylbenzenesulfonate
CID 162535874
1-hydroxydecyl 4-methylbenzenesulfonate
CID 22601185
(3-methoxy-4-methylideneoctyl)benzene
CID 71375436
[(1R)-1-hydroxybutyl] 4-methylbenzenesulfonate
CID 87258202

Frequently Asked Questions

What is the IUPAC name of (3-methylidene-1-phenyloctan-4-yl) 4-methylbenzenesulfonate?
The IUPAC name of (3-methylidene-1-phenyloctan-4-yl) 4-methylbenzenesulfonate (CID 59861636) is (3-methylidene-1-phenyloctan-4-yl) 4-methylbenzenesulfonate.
What is the SMILES notation for (3-methylidene-1-phenyloctan-4-yl) 4-methylbenzenesulfonate?
The canonical SMILES for (3-methylidene-1-phenyloctan-4-yl) 4-methylbenzenesulfonate is C=C(CCc1ccccc1)C(CCCC)OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (3-methylidene-1-phenyloctan-4-yl) 4-methylbenzenesulfonate?
The InChIKey is IRXRQYWWCOCFIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O3S/c1-4-5-11-22(19(3)14-15-20-9-7-6-8-10-20)25-26(23,24)21-16-12-18(2)13-17-21/h6-10,12-13,16-17,22H,3-5,11,14-15H2,1-2H3.
What are the key properties of (3-methylidene-1-phenyloctan-4-yl) 4-methylbenzenesulfonate?
(3-methylidene-1-phenyloctan-4-yl) 4-methylbenzenesulfonate has a molecular weight of 372.53 g/mol, XLogP of 5.45, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylidene-1-phenyloctan-4-yl) 4-methylbenzenesulfonate is sourced from PubChem (CID 59861636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).