6-(4-tert-butylphenyl)sulfonylhexan-2-ol

C16H26O3S — CID 106585373

IUPAC6-(4-tert-butylphenyl)sulfonylhexan-2-ol
SMILESCC(O)CCCCS(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C16H26O3S/c1-13(17)7-5-6-12-20(18,19)15-10-8-14(9-11-15)16(2,3)4/h8-11,13,17H,5-7,12H2,1-4H3
InChIKeySUFWJLPSHGXVJY-UHFFFAOYSA-N
MW298.45 g/mol
LogP3.31
Rot. Bonds6

About 6-(4-tert-butylphenyl)sulfonylhexan-2-ol

6-(4-tert-butylphenyl)sulfonylhexan-2-ol (PubChem CID 106585373) has the molecular formula C16H26O3S and a molecular weight of 298.45 g/mol. Its IUPAC name is 6-(4-tert-butylphenyl)sulfonylhexan-2-ol.

Molecular Properties

Compound Name6-(4-tert-butylphenyl)sulfonylhexan-2-ol
PubChem CID106585373
Molecular FormulaC16H26O3S
Molecular Weight298.45 g/mol
Exact Mass298.16
IUPAC Name6-(4-tert-butylphenyl)sulfonylhexan-2-ol
SMILESCC(O)CCCCS(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C16H26O3S/c1-13(17)7-5-6-12-20(18,19)15-10-8-14(9-11-15)16(2,3)4/h8-11,13,17H,5-7,12H2,1-4H3
InChIKeySUFWJLPSHGXVJY-UHFFFAOYSA-N
XLogP3.31
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.45
LogP ≤ 53.31
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

5-(4-chlorophenyl)sulfonylpentan-2-ol
CID 106584912
5-(4-tert-butylphenyl)sulfonyl-N-methylpentan-2-amine
CID 64646630
6-(3-fluorophenyl)sulfonylhexan-2-ol
CID 106585275
2-(4-tert-butylphenoxy)-6-(4-chlorophenyl)sulfonylhexanoic acid
CID 67908028
3-(4-tert-butylphenyl)sulfonyl-N-(3-methylbutyl)propanamide
CID 110415591
N-methyl-6-(4-methylsulfonylphenyl)sulfonylhexan-2-amine
CID 64675701
(2S,3S)-N-[2-(4-tert-butylphenyl)sulfonylethyl]-2-hydroxy-3-methylpentanamide
CID 167764822
2-[2-(4-tert-butylphenyl)sulfonylethyl]guanidine
CID 111108985
(2S)-N-[2-(4-tert-butylphenyl)sulfonylethyl]-2-methylsulfanylpropanamide
CID 95305165
N-[2-(4-tert-butylphenyl)sulfonylethyl]-2-methylpropan-2-amine
CID 64644839
1-tert-butyl-4-(iodomethylsulfonyl)benzene
CID 89352568
1-(bromomethylsulfonyl)-4-tert-butylbenzene
CID 66789590

Frequently Asked Questions

What is the IUPAC name of 6-(4-tert-butylphenyl)sulfonylhexan-2-ol?
The IUPAC name of 6-(4-tert-butylphenyl)sulfonylhexan-2-ol (CID 106585373) is 6-(4-tert-butylphenyl)sulfonylhexan-2-ol.
What is the SMILES notation for 6-(4-tert-butylphenyl)sulfonylhexan-2-ol?
The canonical SMILES for 6-(4-tert-butylphenyl)sulfonylhexan-2-ol is CC(O)CCCCS(=O)(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 6-(4-tert-butylphenyl)sulfonylhexan-2-ol?
The InChIKey is SUFWJLPSHGXVJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O3S/c1-13(17)7-5-6-12-20(18,19)15-10-8-14(9-11-15)16(2,3)4/h8-11,13,17H,5-7,12H2,1-4H3.
What are the key properties of 6-(4-tert-butylphenyl)sulfonylhexan-2-ol?
6-(4-tert-butylphenyl)sulfonylhexan-2-ol has a molecular weight of 298.45 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-tert-butylphenyl)sulfonylhexan-2-ol is sourced from PubChem (CID 106585373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).