1-hydroxypentane-3-sulfonic acid

C5H12O4S — CID 58730043

IUPAC1-hydroxypentane-3-sulfonic acid
SMILESCCC(CCO)S(=O)(=O)O
InChIInChI=1S/C5H12O4S/c1-2-5(3-4-6)10(7,8)9/h5-6H,2-4H2,1H3,(H,7,8,9)
InChIKeyKRRNTMOXMFBWGA-UHFFFAOYSA-N
MW168.21 g/mol
LogP0.04
Rot. Bonds4

About 1-hydroxypentane-3-sulfonic acid

1-hydroxypentane-3-sulfonic acid (PubChem CID 58730043) has the molecular formula C5H12O4S and a molecular weight of 168.21 g/mol. Its IUPAC name is 1-hydroxypentane-3-sulfonic acid.

Molecular Properties

Compound Name1-hydroxypentane-3-sulfonic acid
PubChem CID58730043
Molecular FormulaC5H12O4S
Molecular Weight168.21 g/mol
Exact Mass168.05
IUPAC Name1-hydroxypentane-3-sulfonic acid
SMILESCCC(CCO)S(=O)(=O)O
InChIInChI=1S/C5H12O4S/c1-2-5(3-4-6)10(7,8)9/h5-6H,2-4H2,1H3,(H,7,8,9)
InChIKeyKRRNTMOXMFBWGA-UHFFFAOYSA-N
XLogP0.04
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.21
LogP ≤ 50.04
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-hydroxypentane-3-sulfonic acid?
The IUPAC name of 1-hydroxypentane-3-sulfonic acid (CID 58730043) is 1-hydroxypentane-3-sulfonic acid.
What is the SMILES notation for 1-hydroxypentane-3-sulfonic acid?
The canonical SMILES for 1-hydroxypentane-3-sulfonic acid is CCC(CCO)S(=O)(=O)O.
What is the InChIKey of 1-hydroxypentane-3-sulfonic acid?
The InChIKey is KRRNTMOXMFBWGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O4S/c1-2-5(3-4-6)10(7,8)9/h5-6H,2-4H2,1H3,(H,7,8,9).
What are the key properties of 1-hydroxypentane-3-sulfonic acid?
1-hydroxypentane-3-sulfonic acid has a molecular weight of 168.21 g/mol, XLogP of 0.04, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxypentane-3-sulfonic acid is sourced from PubChem (CID 58730043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).