1-methyl-4-[(4Z)-nona-1,4-dien-4-yl]sulfonylbenzene

C16H22O2S — CID 102080230

IUPAC1-methyl-4-[(4Z)-nona-1,4-dien-4-yl]sulfonylbenzene
SMILESC=CC/C(=C/CCCC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H22O2S/c1-4-6-7-9-15(8-5-2)19(17,18)16-12-10-14(3)11-13-16/h5,9-13H,2,4,6-8H2,1,3H3/b15-9-
InChIKeySTOCVFTYMDCOGJ-DHDCSXOGSA-N
MW278.42 g/mol
LogP4.42
Rot. Bonds7

About 1-methyl-4-[(4Z)-nona-1,4-dien-4-yl]sulfonylbenzene

1-methyl-4-[(4Z)-nona-1,4-dien-4-yl]sulfonylbenzene (PubChem CID 102080230) has the molecular formula C16H22O2S and a molecular weight of 278.42 g/mol. Its IUPAC name is 1-methyl-4-[(4Z)-nona-1,4-dien-4-yl]sulfonylbenzene.

Molecular Properties

Compound Name1-methyl-4-[(4Z)-nona-1,4-dien-4-yl]sulfonylbenzene
PubChem CID102080230
Molecular FormulaC16H22O2S
Molecular Weight278.42 g/mol
Exact Mass278.13
IUPAC Name1-methyl-4-[(4Z)-nona-1,4-dien-4-yl]sulfonylbenzene
SMILESC=CC/C(=C/CCCC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H22O2S/c1-4-6-7-9-15(8-5-2)19(17,18)16-12-10-14(3)11-13-16/h5,9-13H,2,4,6-8H2,1,3H3/b15-9-
InChIKeySTOCVFTYMDCOGJ-DHDCSXOGSA-N
XLogP4.42
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(E)-1-iodohex-1-enyl]sulfonyl-4-methylbenzene
CID 24764277
(Z)-4-(4-methylphenyl)sulfonylnon-4-en-3-ol
CID 10859432
(E,3S)-2-methyl-4-(4-methylphenyl)sulfonylnon-4-en-3-ol
CID 11023323
1-[(1E)-1-chloro-2-(4-methylphenyl)sulfonylpenta-1,4-dienyl]-4-methylbenzene
CID 132603640
1-[(E)-hex-1-enyl]sulfonyl-4-methylbenzene
CID 12556455
1-(4-methylphenyl)sulfonyloxydec-1-enyl 4-methylbenzenesulfonate
CID 135012880
(NE)-4-methyl-N-pentylidenebenzenesulfonamide
CID 10911631
(NZ)-4-methyl-N-pentylidenebenzenesulfonamide
CID 134996221
2-butyl-1-(4-methylphenyl)sulfonylaziridine;hex-1-ene
CID 157340233
methyl (Z)-2-[methyl-(4-methylphenyl)sulfonylamino]hept-2-enoate
CID 134958732
(E)-1-bromo-2-(4-methylphenyl)sulfonyldec-2-en-4-ol
CID 10739068
hex-1-ene;toluene
CID 22480689

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[(4Z)-nona-1,4-dien-4-yl]sulfonylbenzene?
The IUPAC name of 1-methyl-4-[(4Z)-nona-1,4-dien-4-yl]sulfonylbenzene (CID 102080230) is 1-methyl-4-[(4Z)-nona-1,4-dien-4-yl]sulfonylbenzene.
What is the SMILES notation for 1-methyl-4-[(4Z)-nona-1,4-dien-4-yl]sulfonylbenzene?
The canonical SMILES for 1-methyl-4-[(4Z)-nona-1,4-dien-4-yl]sulfonylbenzene is C=CC/C(=C/CCCC)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 1-methyl-4-[(4Z)-nona-1,4-dien-4-yl]sulfonylbenzene?
The InChIKey is STOCVFTYMDCOGJ-DHDCSXOGSA-N. The full InChI is InChI=1S/C16H22O2S/c1-4-6-7-9-15(8-5-2)19(17,18)16-12-10-14(3)11-13-16/h5,9-13H,2,4,6-8H2,1,3H3/b15-9-.
What are the key properties of 1-methyl-4-[(4Z)-nona-1,4-dien-4-yl]sulfonylbenzene?
1-methyl-4-[(4Z)-nona-1,4-dien-4-yl]sulfonylbenzene has a molecular weight of 278.42 g/mol, XLogP of 4.42, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[(4Z)-nona-1,4-dien-4-yl]sulfonylbenzene is sourced from PubChem (CID 102080230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).