1-methylsulfonyl-4-[(E)-1-phenyloct-1-en-2-yl]benzene

C21H26O2S — CID 10472572

IUPAC1-methylsulfonyl-4-[(E)-1-phenyloct-1-en-2-yl]benzene
SMILESCCCCCC/C(=C\c1ccccc1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C21H26O2S/c1-3-4-5-9-12-20(17-18-10-7-6-8-11-18)19-13-15-21(16-14-19)24(2,22)23/h6-8,10-11,13-17H,3-5,9,12H2,1-2H3/b20-17+
InChIKeyKLEINUAKRSRGRN-LVZFUZTISA-N
MW342.50 g/mol
LogP5.60
Rot. Bonds8

About 1-methylsulfonyl-4-[(E)-1-phenyloct-1-en-2-yl]benzene

1-methylsulfonyl-4-[(E)-1-phenyloct-1-en-2-yl]benzene (PubChem CID 10472572) has the molecular formula C21H26O2S and a molecular weight of 342.50 g/mol. Its IUPAC name is 1-methylsulfonyl-4-[(E)-1-phenyloct-1-en-2-yl]benzene.

Molecular Properties

Compound Name1-methylsulfonyl-4-[(E)-1-phenyloct-1-en-2-yl]benzene
PubChem CID10472572
Molecular FormulaC21H26O2S
Molecular Weight342.50 g/mol
Exact Mass342.17
IUPAC Name1-methylsulfonyl-4-[(E)-1-phenyloct-1-en-2-yl]benzene
SMILESCCCCCC/C(=C\c1ccccc1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C21H26O2S/c1-3-4-5-9-12-20(17-18-10-7-6-8-11-18)19-13-15-21(16-14-19)24(2,22)23/h6-8,10-11,13-17H,3-5,9,12H2,1-2H3/b20-17+
InChIKeyKLEINUAKRSRGRN-LVZFUZTISA-N
XLogP5.60
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.50
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Diiodomethyl p-tolyl sulfone
CID 62738
Sodium p-decylbenzenesulfonate
CID 23671430
SC-57666
CID 443373
p-Dodecylbenzenesulfonic acid
CID 8485
Benzene, ((phenylmethyl)sulfonyl)-,
CID 76561
p-Tolyl sulfoxide
CID 15680
Benzene, 1-methyl-4-(phenylsulfonyl)-
CID 69497
Benzenesulfonic acid, undecyl-
CID 38222
Benzene, 1,1'-sulfonylbis(4-methyl-
CID 69030
(1,1'-Biphenyl)-4-sulfonic acid
CID 16673
Benzenesulfonic acid, mono-C10-14-alkyl derivs., sodium salts
CID 23707968
4-Decylbenzenesulfonic acid
CID 8812

Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-4-[(E)-1-phenyloct-1-en-2-yl]benzene?
The IUPAC name of 1-methylsulfonyl-4-[(E)-1-phenyloct-1-en-2-yl]benzene (CID 10472572) is 1-methylsulfonyl-4-[(E)-1-phenyloct-1-en-2-yl]benzene.
What is the SMILES notation for 1-methylsulfonyl-4-[(E)-1-phenyloct-1-en-2-yl]benzene?
The canonical SMILES for 1-methylsulfonyl-4-[(E)-1-phenyloct-1-en-2-yl]benzene is CCCCCC/C(=C\c1ccccc1)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 1-methylsulfonyl-4-[(E)-1-phenyloct-1-en-2-yl]benzene?
The InChIKey is KLEINUAKRSRGRN-LVZFUZTISA-N. The full InChI is InChI=1S/C21H26O2S/c1-3-4-5-9-12-20(17-18-10-7-6-8-11-18)19-13-15-21(16-14-19)24(2,22)23/h6-8,10-11,13-17H,3-5,9,12H2,1-2H3/b20-17+.
What are the key properties of 1-methylsulfonyl-4-[(E)-1-phenyloct-1-en-2-yl]benzene?
1-methylsulfonyl-4-[(E)-1-phenyloct-1-en-2-yl]benzene has a molecular weight of 342.50 g/mol, XLogP of 5.60, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-4-[(E)-1-phenyloct-1-en-2-yl]benzene is sourced from PubChem (CID 10472572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).