1-methyl-4-(2-methyl-3-phenylhepta-1,6-dien-4-yl)sulfonylbenzene

C21H24O2S — CID 25016640

IUPAC1-methyl-4-(2-methyl-3-phenylhepta-1,6-dien-4-yl)sulfonylbenzene
SMILESC=CCC(C(C(=C)C)c1ccccc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H24O2S/c1-5-9-20(21(16(2)3)18-10-7-6-8-11-18)24(22,23)19-14-12-17(4)13-15-19/h5-8,10-15,20-21H,1-2,9H2,3-4H3
InChIKeyRXPSCLBWBFTBOP-UHFFFAOYSA-N
MW340.49 g/mol
LogP5.07
Rot. Bonds7

About 1-methyl-4-(2-methyl-3-phenylhepta-1,6-dien-4-yl)sulfonylbenzene

1-methyl-4-(2-methyl-3-phenylhepta-1,6-dien-4-yl)sulfonylbenzene (PubChem CID 25016640) has the molecular formula C21H24O2S and a molecular weight of 340.49 g/mol. Its IUPAC name is 1-methyl-4-(2-methyl-3-phenylhepta-1,6-dien-4-yl)sulfonylbenzene.

Molecular Properties

Compound Name1-methyl-4-(2-methyl-3-phenylhepta-1,6-dien-4-yl)sulfonylbenzene
PubChem CID25016640
Molecular FormulaC21H24O2S
Molecular Weight340.49 g/mol
Exact Mass340.15
IUPAC Name1-methyl-4-(2-methyl-3-phenylhepta-1,6-dien-4-yl)sulfonylbenzene
SMILESC=CCC(C(C(=C)C)c1ccccc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H24O2S/c1-5-9-20(21(16(2)3)18-10-7-6-8-11-18)24(22,23)19-14-12-17(4)13-15-19/h5-8,10-15,20-21H,1-2,9H2,3-4H3
InChIKeyRXPSCLBWBFTBOP-UHFFFAOYSA-N
XLogP5.07
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.49
LogP ≤ 55.07
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

(1R,2S)-2-(4-methylphenyl)sulfonyl-1-phenylhex-5-en-1-ol
CID 95987679
3-(4-methylphenyl)sulfonyl-3-phenylpropanal
CID 12538999
1-methyl-4-(3-phenylhex-5-enylsulfonyl)benzene
CID 158844988
1-methyl-4-[(1R)-3-methyl-1-phenylbut-2-enyl]sulfonylbenzene
CID 138985202
N-[(1S,2R)-2-(hydroxymethyl)-1-phenylpent-4-enyl]-4-methylbenzenesulfonamide
CID 139048254
2-[(S)-(4-methylphenyl)sulfonyl-phenylmethyl]phenol
CID 177473349
1-[(benzyldisulfanyl)-phenylmethyl]sulfonyl-4-methylbenzene
CID 13397753
4-methylbenzenesulfonic acid;(2R)-pent-4-en-2-ol
CID 71381106
1-methyl-4-(1,3,3-triphenylprop-2-enylsulfonyl)benzene
CID 19869938
1-phenylpent-4-enyl 4-methylbenzenesulfonate
CID 11174533
4-methyl-N-[(2S)-1-phenylpent-4-en-2-yl]benzenesulfonamide
CID 45102183
4-methyl-2-(4-methylphenyl)sulfonylpent-4-enoic acid
CID 11953713

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(2-methyl-3-phenylhepta-1,6-dien-4-yl)sulfonylbenzene?
The IUPAC name of 1-methyl-4-(2-methyl-3-phenylhepta-1,6-dien-4-yl)sulfonylbenzene (CID 25016640) is 1-methyl-4-(2-methyl-3-phenylhepta-1,6-dien-4-yl)sulfonylbenzene.
What is the SMILES notation for 1-methyl-4-(2-methyl-3-phenylhepta-1,6-dien-4-yl)sulfonylbenzene?
The canonical SMILES for 1-methyl-4-(2-methyl-3-phenylhepta-1,6-dien-4-yl)sulfonylbenzene is C=CCC(C(C(=C)C)c1ccccc1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 1-methyl-4-(2-methyl-3-phenylhepta-1,6-dien-4-yl)sulfonylbenzene?
The InChIKey is RXPSCLBWBFTBOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O2S/c1-5-9-20(21(16(2)3)18-10-7-6-8-11-18)24(22,23)19-14-12-17(4)13-15-19/h5-8,10-15,20-21H,1-2,9H2,3-4H3.
What are the key properties of 1-methyl-4-(2-methyl-3-phenylhepta-1,6-dien-4-yl)sulfonylbenzene?
1-methyl-4-(2-methyl-3-phenylhepta-1,6-dien-4-yl)sulfonylbenzene has a molecular weight of 340.49 g/mol, XLogP of 5.07, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(2-methyl-3-phenylhepta-1,6-dien-4-yl)sulfonylbenzene is sourced from PubChem (CID 25016640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).