1-phenylnona-1,2-dien-5-yl 4-methylbenzenesulfonate

C22H26O3S — CID 10948667

IUPAC1-phenylnona-1,2-dien-5-yl 4-methylbenzenesulfonate
SMILESCCCCC(CC=C=Cc1ccccc1)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H26O3S/c1-3-4-13-21(14-9-8-12-20-10-6-5-7-11-20)25-26(23,24)22-17-15-19(2)16-18-22/h5-7,9-12,15-18,21H,3-4,13-14H2,1-2H3
InChIKeyJTBHFQTZBWJQAO-UHFFFAOYSA-N
MW370.51 g/mol
LogP5.52
Rot. Bonds9

About 1-phenylnona-1,2-dien-5-yl 4-methylbenzenesulfonate

1-phenylnona-1,2-dien-5-yl 4-methylbenzenesulfonate (PubChem CID 10948667) has the molecular formula C22H26O3S and a molecular weight of 370.51 g/mol. Its IUPAC name is 1-phenylnona-1,2-dien-5-yl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name1-phenylnona-1,2-dien-5-yl 4-methylbenzenesulfonate
PubChem CID10948667
Molecular FormulaC22H26O3S
Molecular Weight370.51 g/mol
Exact Mass370.16
IUPAC Name1-phenylnona-1,2-dien-5-yl 4-methylbenzenesulfonate
SMILESCCCCC(CC=C=Cc1ccccc1)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H26O3S/c1-3-4-13-21(14-9-8-12-20-10-6-5-7-11-20)25-26(23,24)22-17-15-19(2)16-18-22/h5-7,9-12,15-18,21H,3-4,13-14H2,1-2H3
InChIKeyJTBHFQTZBWJQAO-UHFFFAOYSA-N
XLogP5.52
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.51
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-phenyloctan-2-yl] 4-methylbenzenesulfonate
CID 102412656
14-(4-methylphenyl)sulfonyloxytetracosan-11-yl 4-methylbenzenesulfonate
CID 169082831
heptan-3-yl benzenesulfonate
CID 89440387
decan-5-yl benzenesulfonate
CID 174435902
1-phenylnonan-3-yl 4-methylbenzenesulfonate
CID 102579400
decan-4-yl 4-methylbenzenesulfonate
CID 73009260
2-(benzenesulfonyl)heptan-3-yl 4-methylbenzenesulfonate
CID 12776927
(2R)-2-(4-methylphenyl)sulfonyloxyhexanoic acid
CID 87372485
[(4S)-3-methyl-1-oxooctan-4-yl] 4-methylbenzenesulfonate
CID 88597348
CID 158715542
CID 158715542
[(1S)-1-methoxyheptyl] 4-methylbenzenesulfonate
CID 134880951
bis((4R)-2-bromooct-1-en-4-ol);[(4R)-2-bromooct-1-en-4-yl] 4-methylbenzenesulfonate
CID 158723330

Frequently Asked Questions

What is the IUPAC name of 1-phenylnona-1,2-dien-5-yl 4-methylbenzenesulfonate?
The IUPAC name of 1-phenylnona-1,2-dien-5-yl 4-methylbenzenesulfonate (CID 10948667) is 1-phenylnona-1,2-dien-5-yl 4-methylbenzenesulfonate.
What is the SMILES notation for 1-phenylnona-1,2-dien-5-yl 4-methylbenzenesulfonate?
The canonical SMILES for 1-phenylnona-1,2-dien-5-yl 4-methylbenzenesulfonate is CCCCC(CC=C=Cc1ccccc1)OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 1-phenylnona-1,2-dien-5-yl 4-methylbenzenesulfonate?
The InChIKey is JTBHFQTZBWJQAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O3S/c1-3-4-13-21(14-9-8-12-20-10-6-5-7-11-20)25-26(23,24)22-17-15-19(2)16-18-22/h5-7,9-12,15-18,21H,3-4,13-14H2,1-2H3.
What are the key properties of 1-phenylnona-1,2-dien-5-yl 4-methylbenzenesulfonate?
1-phenylnona-1,2-dien-5-yl 4-methylbenzenesulfonate has a molecular weight of 370.51 g/mol, XLogP of 5.52, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylnona-1,2-dien-5-yl 4-methylbenzenesulfonate is sourced from PubChem (CID 10948667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).