1-(7-methylsulfonylheptyl)-4-phenylmethoxybenzene

C21H28O3S — CID 118855559

IUPAC1-(7-methylsulfonylheptyl)-4-phenylmethoxybenzene
SMILESCS(=O)(=O)CCCCCCCc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C21H28O3S/c1-25(22,23)17-9-4-2-3-6-10-19-13-15-21(16-14-19)24-18-20-11-7-5-8-12-20/h5,7-8,11-16H,2-4,6,9-10,17-18H2,1H3
InChIKeyOSBGXGBKJNYTHH-UHFFFAOYSA-N
MW360.52 g/mol
LogP4.80
Rot. Bonds11

About 1-(7-methylsulfonylheptyl)-4-phenylmethoxybenzene

1-(7-methylsulfonylheptyl)-4-phenylmethoxybenzene (PubChem CID 118855559) has the molecular formula C21H28O3S and a molecular weight of 360.52 g/mol. Its IUPAC name is 1-(7-methylsulfonylheptyl)-4-phenylmethoxybenzene.

Molecular Properties

Compound Name1-(7-methylsulfonylheptyl)-4-phenylmethoxybenzene
PubChem CID118855559
Molecular FormulaC21H28O3S
Molecular Weight360.52 g/mol
Exact Mass360.18
IUPAC Name1-(7-methylsulfonylheptyl)-4-phenylmethoxybenzene
SMILESCS(=O)(=O)CCCCCCCc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C21H28O3S/c1-25(22,23)17-9-4-2-3-6-10-19-13-15-21(16-14-19)24-18-20-11-7-5-8-12-20/h5,7-8,11-16H,2-4,6,9-10,17-18H2,1H3
InChIKeyOSBGXGBKJNYTHH-UHFFFAOYSA-N
XLogP4.80
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.52
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Entsufon Sodium
CID 23691009
2-Phenyl-ethenesulfonic acid 4-benzyloxy-phenyl ester
CID 6027581
Benzene, 1,1'-(1-methylethylidene)bis(4-(2-propen-1-yloxy)-
CID 77333
1-(Benzyloxy)-4-{1-[(4-fluorophenyl)sulfonyl]cyclopentyl}benzene
CID 146026050
1-Methoxy-4-[2-(4-methylsulfonylphenyl)-1-cyclopentenyl]benzene
CID 10131479
3-(4-Methoxy-benzenesulfonyl)-4-phenyl-butane-1-thiol
CID 19366830
2-Fluoro-4-[2-(4-methanesulfonyl-phenyl)-cyclopent-1-enyl]-1-methoxy-benzene
CID 9902810
4,4'-Diethoxybiphenyl
CID 617993
Benzene, decylphenoxy-
CID 112304
Phenol, 4,4'-(1-methylethylidene)bis-, 2-propen-1-yl ether
CID 113539
Sodium nonoxynol-1 sulfate
CID 18724656
4H-Thiopyran-4-one, tetrahydro-3,5-bis(p-methoxybenzylidene)-, 1,1-dioxide
CID 286326

Frequently Asked Questions

What is the IUPAC name of 1-(7-methylsulfonylheptyl)-4-phenylmethoxybenzene?
The IUPAC name of 1-(7-methylsulfonylheptyl)-4-phenylmethoxybenzene (CID 118855559) is 1-(7-methylsulfonylheptyl)-4-phenylmethoxybenzene.
What is the SMILES notation for 1-(7-methylsulfonylheptyl)-4-phenylmethoxybenzene?
The canonical SMILES for 1-(7-methylsulfonylheptyl)-4-phenylmethoxybenzene is CS(=O)(=O)CCCCCCCc1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 1-(7-methylsulfonylheptyl)-4-phenylmethoxybenzene?
The InChIKey is OSBGXGBKJNYTHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O3S/c1-25(22,23)17-9-4-2-3-6-10-19-13-15-21(16-14-19)24-18-20-11-7-5-8-12-20/h5,7-8,11-16H,2-4,6,9-10,17-18H2,1H3.
What are the key properties of 1-(7-methylsulfonylheptyl)-4-phenylmethoxybenzene?
1-(7-methylsulfonylheptyl)-4-phenylmethoxybenzene has a molecular weight of 360.52 g/mol, XLogP of 4.80, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-methylsulfonylheptyl)-4-phenylmethoxybenzene is sourced from PubChem (CID 118855559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).