[2-(octylsulfonylmethyl)phenyl]methanol

C16H26O3S — CID 167543191

IUPAC[2-(octylsulfonylmethyl)phenyl]methanol
SMILESCCCCCCCCS(=O)(=O)Cc1ccccc1CO
InChIInChI=1S/C16H26O3S/c1-2-3-4-5-6-9-12-20(18,19)14-16-11-8-7-10-15(16)13-17/h7-8,10-11,17H,2-6,9,12-14H2,1H3
InChIKeyBLPKRFZOWLCJNC-UHFFFAOYSA-N
MW298.45 g/mol
LogP3.45
Rot. Bonds10

About [2-(octylsulfonylmethyl)phenyl]methanol

[2-(octylsulfonylmethyl)phenyl]methanol (PubChem CID 167543191) has the molecular formula C16H26O3S and a molecular weight of 298.45 g/mol. Its IUPAC name is [2-(octylsulfonylmethyl)phenyl]methanol.

Molecular Properties

Compound Name[2-(octylsulfonylmethyl)phenyl]methanol
PubChem CID167543191
Molecular FormulaC16H26O3S
Molecular Weight298.45 g/mol
Exact Mass298.16
IUPAC Name[2-(octylsulfonylmethyl)phenyl]methanol
SMILESCCCCCCCCS(=O)(=O)Cc1ccccc1CO
InChIInChI=1S/C16H26O3S/c1-2-3-4-5-6-9-12-20(18,19)14-16-11-8-7-10-15(16)13-17/h7-8,10-11,17H,2-6,9,12-14H2,1H3
InChIKeyBLPKRFZOWLCJNC-UHFFFAOYSA-N
XLogP3.45
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.45
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-2-(nonylsulfonylmethyl)benzene
CID 167684475
methyl 2-[2-(butylsulfonylmethyl)phenyl]acetate
CID 115461291
(2-octylphenyl)methanol
CID 19826681
4-(naphthalen-1-ylmethylsulfonyl)butan-1-ol
CID 167770478
octylsulfonylmethanol
CID 71381698
2-anilino-3-octylsulfonylpropan-1-ol
CID 13430478
1-ethylsulfonylheptane
CID 19089519
1-octylsulfonylnonane
CID 19089492
[4-(heptylsulfonylmethyl)phenyl]methanamine
CID 82182637
2,3,4,5-tetradeuterio-6-(nonylsulfonylmethyl)benzoic acid
CID 158513981
1-fluoro-2-(propylsulfonylmethyl)benzene
CID 18337004
1-(octylsulfonylmethylsulfonyl)octane
CID 3455822

Frequently Asked Questions

What is the IUPAC name of [2-(octylsulfonylmethyl)phenyl]methanol?
The IUPAC name of [2-(octylsulfonylmethyl)phenyl]methanol (CID 167543191) is [2-(octylsulfonylmethyl)phenyl]methanol.
What is the SMILES notation for [2-(octylsulfonylmethyl)phenyl]methanol?
The canonical SMILES for [2-(octylsulfonylmethyl)phenyl]methanol is CCCCCCCCS(=O)(=O)Cc1ccccc1CO.
What is the InChIKey of [2-(octylsulfonylmethyl)phenyl]methanol?
The InChIKey is BLPKRFZOWLCJNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O3S/c1-2-3-4-5-6-9-12-20(18,19)14-16-11-8-7-10-15(16)13-17/h7-8,10-11,17H,2-6,9,12-14H2,1H3.
What are the key properties of [2-(octylsulfonylmethyl)phenyl]methanol?
[2-(octylsulfonylmethyl)phenyl]methanol has a molecular weight of 298.45 g/mol, XLogP of 3.45, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(octylsulfonylmethyl)phenyl]methanol is sourced from PubChem (CID 167543191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).