1-hydroxy-2,2-bis(hydroxymethyl)pentane-3-sulfonic acid

C7H16O6S — CID 87981024

IUPAC1-hydroxy-2,2-bis(hydroxymethyl)pentane-3-sulfonic acid
SMILESCCC(C(CO)(CO)CO)S(=O)(=O)O
InChIInChI=1S/C7H16O6S/c1-2-6(14(11,12)13)7(3-8,4-9)5-10/h6,8-10H,2-5H2,1H3,(H,11,12,13)
InChIKeyUMUJLGGWCAXNJM-UHFFFAOYSA-N
MW228.27 g/mol
LogP-1.38
Rot. Bonds6

About 1-hydroxy-2,2-bis(hydroxymethyl)pentane-3-sulfonic acid

1-hydroxy-2,2-bis(hydroxymethyl)pentane-3-sulfonic acid (PubChem CID 87981024) has the molecular formula C7H16O6S and a molecular weight of 228.27 g/mol. Its IUPAC name is 1-hydroxy-2,2-bis(hydroxymethyl)pentane-3-sulfonic acid.

Molecular Properties

Compound Name1-hydroxy-2,2-bis(hydroxymethyl)pentane-3-sulfonic acid
PubChem CID87981024
Molecular FormulaC7H16O6S
Molecular Weight228.27 g/mol
Exact Mass228.07
IUPAC Name1-hydroxy-2,2-bis(hydroxymethyl)pentane-3-sulfonic acid
SMILESCCC(C(CO)(CO)CO)S(=O)(=O)O
InChIInChI=1S/C7H16O6S/c1-2-6(14(11,12)13)7(3-8,4-9)5-10/h6,8-10H,2-5H2,1H3,(H,11,12,13)
InChIKeyUMUJLGGWCAXNJM-UHFFFAOYSA-N
XLogP-1.38
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.27
LogP ≤ 5-1.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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-hydroxy-2,2-bis(hydroxymethyl)pentane-3-sulfonic acid?
The IUPAC name of 1-hydroxy-2,2-bis(hydroxymethyl)pentane-3-sulfonic acid (CID 87981024) is 1-hydroxy-2,2-bis(hydroxymethyl)pentane-3-sulfonic acid.
What is the SMILES notation for 1-hydroxy-2,2-bis(hydroxymethyl)pentane-3-sulfonic acid?
The canonical SMILES for 1-hydroxy-2,2-bis(hydroxymethyl)pentane-3-sulfonic acid is CCC(C(CO)(CO)CO)S(=O)(=O)O.
What is the InChIKey of 1-hydroxy-2,2-bis(hydroxymethyl)pentane-3-sulfonic acid?
The InChIKey is UMUJLGGWCAXNJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16O6S/c1-2-6(14(11,12)13)7(3-8,4-9)5-10/h6,8-10H,2-5H2,1H3,(H,11,12,13).
What are the key properties of 1-hydroxy-2,2-bis(hydroxymethyl)pentane-3-sulfonic acid?
1-hydroxy-2,2-bis(hydroxymethyl)pentane-3-sulfonic acid has a molecular weight of 228.27 g/mol, XLogP of -1.38, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-2,2-bis(hydroxymethyl)pentane-3-sulfonic acid is sourced from PubChem (CID 87981024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).