1-methyl-4-(3-phenylhex-5-enylsulfonyl)benzene

C19H22O2S — CID 158844988

IUPAC1-methyl-4-(3-phenylhex-5-enylsulfonyl)benzene
SMILESC=CCC(CCS(=O)(=O)c1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C19H22O2S/c1-3-7-17(18-8-5-4-6-9-18)14-15-22(20,21)19-12-10-16(2)11-13-19/h3-6,8-13,17H,1,7,14-15H2,2H3
InChIKeyQDHAADGXNBLXAL-UHFFFAOYSA-N
MW314.45 g/mol
LogP4.52
Rot. Bonds7

About 1-methyl-4-(3-phenylhex-5-enylsulfonyl)benzene

1-methyl-4-(3-phenylhex-5-enylsulfonyl)benzene (PubChem CID 158844988) has the molecular formula C19H22O2S and a molecular weight of 314.45 g/mol. Its IUPAC name is 1-methyl-4-(3-phenylhex-5-enylsulfonyl)benzene.

Molecular Properties

Compound Name1-methyl-4-(3-phenylhex-5-enylsulfonyl)benzene
PubChem CID158844988
Molecular FormulaC19H22O2S
Molecular Weight314.45 g/mol
Exact Mass314.13
IUPAC Name1-methyl-4-(3-phenylhex-5-enylsulfonyl)benzene
SMILESC=CCC(CCS(=O)(=O)c1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C19H22O2S/c1-3-7-17(18-8-5-4-6-9-18)14-15-22(20,21)19-12-10-16(2)11-13-19/h3-6,8-13,17H,1,7,14-15H2,2H3
InChIKeyQDHAADGXNBLXAL-UHFFFAOYSA-N
XLogP4.52
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.45
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(3R)-3-methylhex-5-enyl]sulfonylbenzene
CID 141118186
6-(4-methylphenyl)sulfonylhex-1-ene-3,4-diol
CID 159982191
1-methyl-4-(2-methyl-3-phenylhepta-1,6-dien-4-yl)sulfonylbenzene
CID 25016640
oct-1-en-4-ylbenzene
CID 22247233
(3R)-3-phenylhex-5-en-1-ol
CID 10419714
3-(4-methylphenyl)sulfonyl-3-phenylpropanal
CID 12538999
[(2S)-4-(benzenesulfonyl)butan-2-yl] 4-methylbenzenesulfonate
CID 10690392
1-[3-(benzenesulfonyl)-3-[2-(4-methylphenyl)sulfonylethyl]pent-4-enyl]sulfonyl-4-methylbenzene
CID 11398689
1-phenylpent-4-enyl 4-methylbenzenesulfonate
CID 11174533
(1R,2S)-2-(4-methylphenyl)sulfonyl-1-phenylhex-5-en-1-ol
CID 95987679
N,N-dimethyl-3-phenylhex-5-en-1-amine;hydrochloride
CID 3046459
1-[3,4-bis-(4-methylphenyl)sulfonylbutylsulfonyl]-4-methylbenzene
CID 69003799

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(3-phenylhex-5-enylsulfonyl)benzene?
The IUPAC name of 1-methyl-4-(3-phenylhex-5-enylsulfonyl)benzene (CID 158844988) is 1-methyl-4-(3-phenylhex-5-enylsulfonyl)benzene.
What is the SMILES notation for 1-methyl-4-(3-phenylhex-5-enylsulfonyl)benzene?
The canonical SMILES for 1-methyl-4-(3-phenylhex-5-enylsulfonyl)benzene is C=CCC(CCS(=O)(=O)c1ccc(C)cc1)c1ccccc1.
What is the InChIKey of 1-methyl-4-(3-phenylhex-5-enylsulfonyl)benzene?
The InChIKey is QDHAADGXNBLXAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O2S/c1-3-7-17(18-8-5-4-6-9-18)14-15-22(20,21)19-12-10-16(2)11-13-19/h3-6,8-13,17H,1,7,14-15H2,2H3.
What are the key properties of 1-methyl-4-(3-phenylhex-5-enylsulfonyl)benzene?
1-methyl-4-(3-phenylhex-5-enylsulfonyl)benzene has a molecular weight of 314.45 g/mol, XLogP of 4.52, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(3-phenylhex-5-enylsulfonyl)benzene is sourced from PubChem (CID 158844988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).