4-pentylsulfonylphenol

C11H16O3S — CID 67000666

IUPAC4-pentylsulfonylphenol
SMILESCCCCCS(=O)(=O)c1ccc(O)cc1
InChIInChI=1S/C11H16O3S/c1-2-3-4-9-15(13,14)11-7-5-10(12)6-8-11/h5-8,12H,2-4,9H2,1H3
InChIKeyAXHCQYWYHXCXMN-UHFFFAOYSA-N
MW228.31 g/mol
LogP2.36
Rot. Bonds5

About 4-pentylsulfonylphenol

4-pentylsulfonylphenol (PubChem CID 67000666) has the molecular formula C11H16O3S and a molecular weight of 228.31 g/mol. Its IUPAC name is 4-pentylsulfonylphenol.

Molecular Properties

Compound Name4-pentylsulfonylphenol
PubChem CID67000666
Molecular FormulaC11H16O3S
Molecular Weight228.31 g/mol
Exact Mass228.08
IUPAC Name4-pentylsulfonylphenol
SMILESCCCCCS(=O)(=O)c1ccc(O)cc1
InChIInChI=1S/C11H16O3S/c1-2-3-4-9-15(13,14)11-7-5-10(12)6-8-11/h5-8,12H,2-4,9H2,1H3
InChIKeyAXHCQYWYHXCXMN-UHFFFAOYSA-N
XLogP2.36
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.31
LogP ≤ 52.36
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-pentylsulfonyl-4-(4-pentylsulfonylphenyl)benzene
CID 160503976
4-hexadecylsulfonylbenzenesulfonate
CID 4569543
1-ethyl-4-octylsulfonylbenzene
CID 123657292
1-dodecyl-4-tetradecylsulfonylbenzene
CID 173458099
1-hexylsulfonyl-4-phenylbenzene
CID 69120078
1-(4-heptylsulfonylphenyl)propan-2-one
CID 70528394
1-(4-dodecylsulfonylphenyl)-2,2,2-trifluoroethanone
CID 537254
methyl 4-(4-hydroxyphenyl)sulfonylbutanoate
CID 170957892
1-octylsulfanyl-4-octylsulfonylbenzene
CID 15185305
1-(4-hexylsulfonylphenyl)-3-methylbutan-1-one
CID 94780157
1-butylsulfonyl-4-methoxybenzene
CID 12696371
1-(4-heptylsulfonylphenyl)-4-isocyanobenzene
CID 123701648

Frequently Asked Questions

What is the IUPAC name of 4-pentylsulfonylphenol?
The IUPAC name of 4-pentylsulfonylphenol (CID 67000666) is 4-pentylsulfonylphenol.
What is the SMILES notation for 4-pentylsulfonylphenol?
The canonical SMILES for 4-pentylsulfonylphenol is CCCCCS(=O)(=O)c1ccc(O)cc1.
What is the InChIKey of 4-pentylsulfonylphenol?
The InChIKey is AXHCQYWYHXCXMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3S/c1-2-3-4-9-15(13,14)11-7-5-10(12)6-8-11/h5-8,12H,2-4,9H2,1H3.
What are the key properties of 4-pentylsulfonylphenol?
4-pentylsulfonylphenol has a molecular weight of 228.31 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pentylsulfonylphenol is sourced from PubChem (CID 67000666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).