1-hydroxyhexane-3-sulfonic acid

C6H14O4S — CID 15904496

IUPAC1-hydroxyhexane-3-sulfonic acid
SMILESCCCC(CCO)S(=O)(=O)O
InChIInChI=1S/C6H14O4S/c1-2-3-6(4-5-7)11(8,9)10/h6-7H,2-5H2,1H3,(H,8,9,10)
InChIKeyZKZXMCZYQKKSKW-UHFFFAOYSA-N
MW182.24 g/mol
LogP0.43
Rot. Bonds5

About 1-hydroxyhexane-3-sulfonic acid

1-hydroxyhexane-3-sulfonic acid (PubChem CID 15904496) has the molecular formula C6H14O4S and a molecular weight of 182.24 g/mol. Its IUPAC name is 1-hydroxyhexane-3-sulfonic acid.

Molecular Properties

Compound Name1-hydroxyhexane-3-sulfonic acid
PubChem CID15904496
Molecular FormulaC6H14O4S
Molecular Weight182.24 g/mol
Exact Mass182.06
IUPAC Name1-hydroxyhexane-3-sulfonic acid
SMILESCCCC(CCO)S(=O)(=O)O
InChIInChI=1S/C6H14O4S/c1-2-3-6(4-5-7)11(8,9)10/h6-7H,2-5H2,1H3,(H,8,9,10)
InChIKeyZKZXMCZYQKKSKW-UHFFFAOYSA-N
XLogP0.43
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.24
LogP ≤ 50.43
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 1-hydroxyhexane-3-sulfonic acid?
The IUPAC name of 1-hydroxyhexane-3-sulfonic acid (CID 15904496) is 1-hydroxyhexane-3-sulfonic acid.
What is the SMILES notation for 1-hydroxyhexane-3-sulfonic acid?
The canonical SMILES for 1-hydroxyhexane-3-sulfonic acid is CCCC(CCO)S(=O)(=O)O.
What is the InChIKey of 1-hydroxyhexane-3-sulfonic acid?
The InChIKey is ZKZXMCZYQKKSKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O4S/c1-2-3-6(4-5-7)11(8,9)10/h6-7H,2-5H2,1H3,(H,8,9,10).
What are the key properties of 1-hydroxyhexane-3-sulfonic acid?
1-hydroxyhexane-3-sulfonic acid has a molecular weight of 182.24 g/mol, XLogP of 0.43, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxyhexane-3-sulfonic acid is sourced from PubChem (CID 15904496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).