(2-hydroxy-6-methylphenyl)methanesulfonic acid;octane

C16H28O4S — CID 174514147

IUPAC(2-hydroxy-6-methylphenyl)methanesulfonic acid;octane
SMILESCCCCCCCC.Cc1cccc(O)c1CS(=O)(=O)O
InChIInChI=1S/C8H10O4S.C8H18/c1-6-3-2-4-8(9)7(6)5-13(10,11)12;1-3-5-7-8-6-4-2/h2-4,9H,5H2,1H3,(H,10,11,12);3-8H2,1-2H3
InChIKeyJJBPJGOBGQHSLC-UHFFFAOYSA-N
MW316.46 g/mol
LogP4.46
Rot. Bonds7

About (2-hydroxy-6-methylphenyl)methanesulfonic acid;octane

(2-hydroxy-6-methylphenyl)methanesulfonic acid;octane (PubChem CID 174514147) has the molecular formula C16H28O4S and a molecular weight of 316.46 g/mol. Its IUPAC name is (2-hydroxy-6-methylphenyl)methanesulfonic acid;octane.

Molecular Properties

Compound Name(2-hydroxy-6-methylphenyl)methanesulfonic acid;octane
PubChem CID174514147
Molecular FormulaC16H28O4S
Molecular Weight316.46 g/mol
Exact Mass316.17
IUPAC Name(2-hydroxy-6-methylphenyl)methanesulfonic acid;octane
SMILESCCCCCCCC.Cc1cccc(O)c1CS(=O)(=O)O
InChIInChI=1S/C8H10O4S.C8H18/c1-6-3-2-4-8(9)7(6)5-13(10,11)12;1-3-5-7-8-6-4-2/h2-4,9H,5H2,1H3,(H,10,11,12);3-8H2,1-2H3
InChIKeyJJBPJGOBGQHSLC-UHFFFAOYSA-N
XLogP4.46
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.46
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-hexyl-3-methylphenol
CID 28322
2-butyl-3-methylphenol
CID 174788119
3-methyl-2-tetracosylbenzenesulfonic acid
CID 139807839
2-butyl-3-hydroxybenzenesulfonic acid
CID 45254674
2,3-dimethylbenzenesulfonic acid;heptane
CID 175269742
benzene-1,2,3-triol;tris(octane-1-sulfonic acid)
CID 173082266
2-pentylbenzene-1,3-diol
CID 15007741
2-butyl-3-methylphenol;2,3-dimethylphenol
CID 67848527
3-butyl-2-hexylphenol
CID 66867063
3-ethyl-2-octylphenol
CID 66867297
2-butyl-3-hexylphenol
CID 141346396
sulfuric acid;1,2,3-trihexadecylbenzene
CID 172861060

Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-6-methylphenyl)methanesulfonic acid;octane?
The IUPAC name of (2-hydroxy-6-methylphenyl)methanesulfonic acid;octane (CID 174514147) is (2-hydroxy-6-methylphenyl)methanesulfonic acid;octane.
What is the SMILES notation for (2-hydroxy-6-methylphenyl)methanesulfonic acid;octane?
The canonical SMILES for (2-hydroxy-6-methylphenyl)methanesulfonic acid;octane is CCCCCCCC.Cc1cccc(O)c1CS(=O)(=O)O.
What is the InChIKey of (2-hydroxy-6-methylphenyl)methanesulfonic acid;octane?
The InChIKey is JJBPJGOBGQHSLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O4S.C8H18/c1-6-3-2-4-8(9)7(6)5-13(10,11)12;1-3-5-7-8-6-4-2/h2-4,9H,5H2,1H3,(H,10,11,12);3-8H2,1-2H3.
What are the key properties of (2-hydroxy-6-methylphenyl)methanesulfonic acid;octane?
(2-hydroxy-6-methylphenyl)methanesulfonic acid;octane has a molecular weight of 316.46 g/mol, XLogP of 4.46, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-6-methylphenyl)methanesulfonic acid;octane is sourced from PubChem (CID 174514147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).