2,4-dihydroxypentane-1-sulfonic acid

C5H12O5S — CID 23563862

IUPAC2,4-dihydroxypentane-1-sulfonic acid
SMILESCC(O)CC(O)CS(=O)(=O)O
InChIInChI=1S/C5H12O5S/c1-4(6)2-5(7)3-11(8,9)10/h4-7H,2-3H2,1H3,(H,8,9,10)
InChIKeyHCBGKHMMFACHGW-UHFFFAOYSA-N
MW184.21 g/mol
LogP-0.99
Rot. Bonds4

About 2,4-dihydroxypentane-1-sulfonic acid

2,4-dihydroxypentane-1-sulfonic acid (PubChem CID 23563862) has the molecular formula C5H12O5S and a molecular weight of 184.21 g/mol. Its IUPAC name is 2,4-dihydroxypentane-1-sulfonic acid.

Molecular Properties

Compound Name2,4-dihydroxypentane-1-sulfonic acid
PubChem CID23563862
Molecular FormulaC5H12O5S
Molecular Weight184.21 g/mol
Exact Mass184.04
IUPAC Name2,4-dihydroxypentane-1-sulfonic acid
SMILESCC(O)CC(O)CS(=O)(=O)O
InChIInChI=1S/C5H12O5S/c1-4(6)2-5(7)3-11(8,9)10/h4-7H,2-3H2,1H3,(H,8,9,10)
InChIKeyHCBGKHMMFACHGW-UHFFFAOYSA-N
XLogP-0.99
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.21
LogP ≤ 5-0.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 2,4-dihydroxypentane-1-sulfonic acid?
The IUPAC name of 2,4-dihydroxypentane-1-sulfonic acid (CID 23563862) is 2,4-dihydroxypentane-1-sulfonic acid.
What is the SMILES notation for 2,4-dihydroxypentane-1-sulfonic acid?
The canonical SMILES for 2,4-dihydroxypentane-1-sulfonic acid is CC(O)CC(O)CS(=O)(=O)O.
What is the InChIKey of 2,4-dihydroxypentane-1-sulfonic acid?
The InChIKey is HCBGKHMMFACHGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O5S/c1-4(6)2-5(7)3-11(8,9)10/h4-7H,2-3H2,1H3,(H,8,9,10).
What are the key properties of 2,4-dihydroxypentane-1-sulfonic acid?
2,4-dihydroxypentane-1-sulfonic acid has a molecular weight of 184.21 g/mol, XLogP of -0.99, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dihydroxypentane-1-sulfonic acid is sourced from PubChem (CID 23563862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).