1-methyl-4-[(1R)-3-methyl-1-phenylbut-2-enyl]sulfonylbenzene

C18H20O2S — CID 138985202

IUPAC1-methyl-4-[(1R)-3-methyl-1-phenylbut-2-enyl]sulfonylbenzene
SMILESCC(C)=C[C@H](c1ccccc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H20O2S/c1-14(2)13-18(16-7-5-4-6-8-16)21(19,20)17-11-9-15(3)10-12-17/h4-13,18H,1-3H3/t18-/m1/s1
InChIKeyMLAQCZXCNNIMRK-GOSISDBHSA-N
MW300.42 g/mol
LogP4.48
Rot. Bonds4

About 1-methyl-4-[(1R)-3-methyl-1-phenylbut-2-enyl]sulfonylbenzene

1-methyl-4-[(1R)-3-methyl-1-phenylbut-2-enyl]sulfonylbenzene (PubChem CID 138985202) has the molecular formula C18H20O2S and a molecular weight of 300.42 g/mol. Its IUPAC name is 1-methyl-4-[(1R)-3-methyl-1-phenylbut-2-enyl]sulfonylbenzene.

Molecular Properties

Compound Name1-methyl-4-[(1R)-3-methyl-1-phenylbut-2-enyl]sulfonylbenzene
PubChem CID138985202
Molecular FormulaC18H20O2S
Molecular Weight300.42 g/mol
Exact Mass300.12
IUPAC Name1-methyl-4-[(1R)-3-methyl-1-phenylbut-2-enyl]sulfonylbenzene
SMILESCC(C)=C[C@H](c1ccccc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H20O2S/c1-14(2)13-18(16-7-5-4-6-8-16)21(19,20)17-11-9-15(3)10-12-17/h4-13,18H,1-3H3/t18-/m1/s1
InChIKeyMLAQCZXCNNIMRK-GOSISDBHSA-N
XLogP4.48
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.42
LogP ≤ 54.48
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

1-methyl-4-(1,3,3-triphenylprop-2-enylsulfonyl)benzene
CID 19869938
2-[(S)-(4-methylphenyl)sulfonyl-phenylmethyl]phenol
CID 177473349
3-(4-methylphenyl)sulfonyl-3-phenylpropanal
CID 12538999
1-(benzenesulfonyl)-4-methyl-1-(4-methylphenyl)pent-3-en-2-one
CID 71320977
1-methyl-4-(2-methyl-3-phenylhepta-1,6-dien-4-yl)sulfonylbenzene
CID 25016640
3,5-dimethyl-2-[[4-(4-methylphenyl)phenyl]sulfonylamino]hex-4-enoic acid
CID 59943608
1-[(4-chlorophenyl)-phenylmethyl]sulfonyl-4-methylbenzene
CID 25242109
(1R,2S)-2-(4-methylphenyl)sulfonyl-1-phenylhex-5-en-1-ol
CID 95987679
[(4-methylphenyl)sulfonyl-phenylmethyl]thiourea
CID 86208171
(E,2S)-2-(4-methylphenyl)sulfonyl-4-phenyl-1-(4-phenylphenyl)pent-3-en-1-one
CID 139047659
1-methyl-4-(1-methylsulfonyl-2,3,3-triphenylprop-2-enyl)sulfonylbenzene
CID 11103130
2,2-diphenylacetic acid;4-methylbenzenesulfonic acid
CID 174514296

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[(1R)-3-methyl-1-phenylbut-2-enyl]sulfonylbenzene?
The IUPAC name of 1-methyl-4-[(1R)-3-methyl-1-phenylbut-2-enyl]sulfonylbenzene (CID 138985202) is 1-methyl-4-[(1R)-3-methyl-1-phenylbut-2-enyl]sulfonylbenzene.
What is the SMILES notation for 1-methyl-4-[(1R)-3-methyl-1-phenylbut-2-enyl]sulfonylbenzene?
The canonical SMILES for 1-methyl-4-[(1R)-3-methyl-1-phenylbut-2-enyl]sulfonylbenzene is CC(C)=C[C@H](c1ccccc1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 1-methyl-4-[(1R)-3-methyl-1-phenylbut-2-enyl]sulfonylbenzene?
The InChIKey is MLAQCZXCNNIMRK-GOSISDBHSA-N. The full InChI is InChI=1S/C18H20O2S/c1-14(2)13-18(16-7-5-4-6-8-16)21(19,20)17-11-9-15(3)10-12-17/h4-13,18H,1-3H3/t18-/m1/s1.
What are the key properties of 1-methyl-4-[(1R)-3-methyl-1-phenylbut-2-enyl]sulfonylbenzene?
1-methyl-4-[(1R)-3-methyl-1-phenylbut-2-enyl]sulfonylbenzene has a molecular weight of 300.42 g/mol, XLogP of 4.48, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[(1R)-3-methyl-1-phenylbut-2-enyl]sulfonylbenzene is sourced from PubChem (CID 138985202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).