1,1,2-trihydroxypentane-3-sulfonic acid

C5H12O6S — CID 174997818

IUPAC1,1,2-trihydroxypentane-3-sulfonic acid
SMILESCCC(C(O)C(O)O)S(=O)(=O)O
InChIInChI=1S/C5H12O6S/c1-2-3(12(9,10)11)4(6)5(7)8/h3-8H,2H2,1H3,(H,9,10,11)
InChIKeyBMTJDEOXWJQYLL-UHFFFAOYSA-N
MW200.21 g/mol
LogP-1.68
Rot. Bonds4

About 1,1,2-trihydroxypentane-3-sulfonic acid

1,1,2-trihydroxypentane-3-sulfonic acid (PubChem CID 174997818) has the molecular formula C5H12O6S and a molecular weight of 200.21 g/mol. Its IUPAC name is 1,1,2-trihydroxypentane-3-sulfonic acid.

Molecular Properties

Compound Name1,1,2-trihydroxypentane-3-sulfonic acid
PubChem CID174997818
Molecular FormulaC5H12O6S
Molecular Weight200.21 g/mol
Exact Mass200.04
IUPAC Name1,1,2-trihydroxypentane-3-sulfonic acid
SMILESCCC(C(O)C(O)O)S(=O)(=O)O
InChIInChI=1S/C5H12O6S/c1-2-3(12(9,10)11)4(6)5(7)8/h3-8H,2H2,1H3,(H,9,10,11)
InChIKeyBMTJDEOXWJQYLL-UHFFFAOYSA-N
XLogP-1.68
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.21
LogP ≤ 5-1.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(4S)-4-methylhexane-3-sulfonic acid
CID 118543691
4-methylhexane-3-sulfonic acid
CID 175310277
sodium;ethoxyethane;hydride;1-hydroxypropane-1-sulfonic acid
CID 174952019
calcium;ethoxyethane;hydride;1-hydroxypropane-1-sulfonic acid
CID 174816191
dodecane-3,4-disulfonic acid
CID 90992683
(2R)-butane-2-sulfonic acid
CID 46398806
1-hydroxypentane-1-sulfonic acid
CID 3016389
sulfuric acid;triethyl(methyl)phosphanium
CID 174902291
butan-2-ol;sulfurothioic O-acid
CID 175241517
CID 87069248
CID 87069248
2-(diethylamino)-1-hydroxyethanesulfonic acid
CID 90014017
4-(1-sulfoethyl)heptane-1,5-disulfonic acid
CID 90691659

Frequently Asked Questions

What is the IUPAC name of 1,1,2-trihydroxypentane-3-sulfonic acid?
The IUPAC name of 1,1,2-trihydroxypentane-3-sulfonic acid (CID 174997818) is 1,1,2-trihydroxypentane-3-sulfonic acid.
What is the SMILES notation for 1,1,2-trihydroxypentane-3-sulfonic acid?
The canonical SMILES for 1,1,2-trihydroxypentane-3-sulfonic acid is CCC(C(O)C(O)O)S(=O)(=O)O.
What is the InChIKey of 1,1,2-trihydroxypentane-3-sulfonic acid?
The InChIKey is BMTJDEOXWJQYLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O6S/c1-2-3(12(9,10)11)4(6)5(7)8/h3-8H,2H2,1H3,(H,9,10,11).
What are the key properties of 1,1,2-trihydroxypentane-3-sulfonic acid?
1,1,2-trihydroxypentane-3-sulfonic acid has a molecular weight of 200.21 g/mol, XLogP of -1.68, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2-trihydroxypentane-3-sulfonic acid is sourced from PubChem (CID 174997818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).