1-hexylsulfonyl-4-phenylbenzene

C18H22O2S — CID 69120078

IUPAC1-hexylsulfonyl-4-phenylbenzene
SMILESCCCCCCS(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C18H22O2S/c1-2-3-4-8-15-21(19,20)18-13-11-17(12-14-18)16-9-6-5-7-10-16/h5-7,9-14H,2-4,8,15H2,1H3
InChIKeyCMMCVJMTHCGMIE-UHFFFAOYSA-N
MW302.44 g/mol
LogP4.71
Rot. Bonds7

About 1-hexylsulfonyl-4-phenylbenzene

1-hexylsulfonyl-4-phenylbenzene (PubChem CID 69120078) has the molecular formula C18H22O2S and a molecular weight of 302.44 g/mol. Its IUPAC name is 1-hexylsulfonyl-4-phenylbenzene.

Molecular Properties

Compound Name1-hexylsulfonyl-4-phenylbenzene
PubChem CID69120078
Molecular FormulaC18H22O2S
Molecular Weight302.44 g/mol
Exact Mass302.13
IUPAC Name1-hexylsulfonyl-4-phenylbenzene
SMILESCCCCCCS(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C18H22O2S/c1-2-3-4-8-15-21(19,20)18-13-11-17(12-14-18)16-9-6-5-7-10-16/h5-7,9-14H,2-4,8,15H2,1H3
InChIKeyCMMCVJMTHCGMIE-UHFFFAOYSA-N
XLogP4.71
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-pentylsulfonyl-4-(4-pentylsulfonylphenyl)benzene
CID 160503976
1-(4-heptylsulfonylphenyl)-4-isocyanobenzene
CID 123701648
4-hexadecylsulfonylbenzenesulfonate
CID 4569543
3-(4-phenylphenyl)sulfonylpropan-1-ol
CID 11659134
1-ethyl-4-octylsulfonylbenzene
CID 123657292
1-dodecyl-4-tetradecylsulfonylbenzene
CID 173458099
1,1'-biphenyl;hexadecane
CID 173308514
4-pentylsulfonylphenol
CID 67000666
[(4S)-4-methyloctadecyl]sulfonylbenzene
CID 10645166
[(9S)-9-methyltridecyl]sulfonylbenzene
CID 11110546
1-methyl-4-[19-(4-methylphenyl)sulfonylnonadecylsulfonyl]benzene
CID 67740848
1-methyl-4-[16-(4-methylphenyl)sulfonylhexadecylsulfonyl]benzene
CID 67740861

Frequently Asked Questions

What is the IUPAC name of 1-hexylsulfonyl-4-phenylbenzene?
The IUPAC name of 1-hexylsulfonyl-4-phenylbenzene (CID 69120078) is 1-hexylsulfonyl-4-phenylbenzene.
What is the SMILES notation for 1-hexylsulfonyl-4-phenylbenzene?
The canonical SMILES for 1-hexylsulfonyl-4-phenylbenzene is CCCCCCS(=O)(=O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 1-hexylsulfonyl-4-phenylbenzene?
The InChIKey is CMMCVJMTHCGMIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O2S/c1-2-3-4-8-15-21(19,20)18-13-11-17(12-14-18)16-9-6-5-7-10-16/h5-7,9-14H,2-4,8,15H2,1H3.
What are the key properties of 1-hexylsulfonyl-4-phenylbenzene?
1-hexylsulfonyl-4-phenylbenzene has a molecular weight of 302.44 g/mol, XLogP of 4.71, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexylsulfonyl-4-phenylbenzene is sourced from PubChem (CID 69120078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).