5-hydroxy-2-methylhexane-1-sulfonic acid

C7H16O4S — CID 88880954

IUPAC5-hydroxy-2-methylhexane-1-sulfonic acid
SMILESCC(O)CCC(C)CS(=O)(=O)O
InChIInChI=1S/C7H16O4S/c1-6(3-4-7(2)8)5-12(9,10)11/h6-8H,3-5H2,1-2H3,(H,9,10,11)
InChIKeyJCFSOGKRGRKHTJ-UHFFFAOYSA-N
MW196.27 g/mol
LogP0.67
Rot. Bonds5

About 5-hydroxy-2-methylhexane-1-sulfonic acid

5-hydroxy-2-methylhexane-1-sulfonic acid (PubChem CID 88880954) has the molecular formula C7H16O4S and a molecular weight of 196.27 g/mol. Its IUPAC name is 5-hydroxy-2-methylhexane-1-sulfonic acid.

Molecular Properties

Compound Name5-hydroxy-2-methylhexane-1-sulfonic acid
PubChem CID88880954
Molecular FormulaC7H16O4S
Molecular Weight196.27 g/mol
Exact Mass196.08
IUPAC Name5-hydroxy-2-methylhexane-1-sulfonic acid
SMILESCC(O)CCC(C)CS(=O)(=O)O
InChIInChI=1S/C7H16O4S/c1-6(3-4-7(2)8)5-12(9,10)11/h6-8H,3-5H2,1-2H3,(H,9,10,11)
InChIKeyJCFSOGKRGRKHTJ-UHFFFAOYSA-N
XLogP0.67
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.27
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2-methylhexane-1-sulfonic acid?
The IUPAC name of 5-hydroxy-2-methylhexane-1-sulfonic acid (CID 88880954) is 5-hydroxy-2-methylhexane-1-sulfonic acid.
What is the SMILES notation for 5-hydroxy-2-methylhexane-1-sulfonic acid?
The canonical SMILES for 5-hydroxy-2-methylhexane-1-sulfonic acid is CC(O)CCC(C)CS(=O)(=O)O.
What is the InChIKey of 5-hydroxy-2-methylhexane-1-sulfonic acid?
The InChIKey is JCFSOGKRGRKHTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16O4S/c1-6(3-4-7(2)8)5-12(9,10)11/h6-8H,3-5H2,1-2H3,(H,9,10,11).
What are the key properties of 5-hydroxy-2-methylhexane-1-sulfonic acid?
5-hydroxy-2-methylhexane-1-sulfonic acid has a molecular weight of 196.27 g/mol, XLogP of 0.67, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-methylhexane-1-sulfonic acid is sourced from PubChem (CID 88880954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).