3-hydroxy-3-methylbut-1-ene-2-sulfonic acid

C5H10O4S — CID 174394408

IUPAC3-hydroxy-3-methylbut-1-ene-2-sulfonic acid
SMILESC=C(C(C)(C)O)S(=O)(=O)O
InChIInChI=1S/C5H10O4S/c1-4(5(2,3)6)10(7,8)9/h6H,1H2,2-3H3,(H,7,8,9)
InChIKeyLNKUUXUZBKAPNM-UHFFFAOYSA-N
MW166.20 g/mol
LogP0.16
Rot. Bonds2

About 3-hydroxy-3-methylbut-1-ene-2-sulfonic acid

3-hydroxy-3-methylbut-1-ene-2-sulfonic acid (PubChem CID 174394408) has the molecular formula C5H10O4S and a molecular weight of 166.20 g/mol. Its IUPAC name is 3-hydroxy-3-methylbut-1-ene-2-sulfonic acid.

Molecular Properties

Compound Name3-hydroxy-3-methylbut-1-ene-2-sulfonic acid
PubChem CID174394408
Molecular FormulaC5H10O4S
Molecular Weight166.20 g/mol
Exact Mass166.03
IUPAC Name3-hydroxy-3-methylbut-1-ene-2-sulfonic acid
SMILESC=C(C(C)(C)O)S(=O)(=O)O
InChIInChI=1S/C5H10O4S/c1-4(5(2,3)6)10(7,8)9/h6H,1H2,2-3H3,(H,7,8,9)
InChIKeyLNKUUXUZBKAPNM-UHFFFAOYSA-N
XLogP0.16
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.20
LogP ≤ 50.16
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 3-hydroxy-3-methylbut-1-ene-2-sulfonic acid?
The IUPAC name of 3-hydroxy-3-methylbut-1-ene-2-sulfonic acid (CID 174394408) is 3-hydroxy-3-methylbut-1-ene-2-sulfonic acid.
What is the SMILES notation for 3-hydroxy-3-methylbut-1-ene-2-sulfonic acid?
The canonical SMILES for 3-hydroxy-3-methylbut-1-ene-2-sulfonic acid is C=C(C(C)(C)O)S(=O)(=O)O.
What is the InChIKey of 3-hydroxy-3-methylbut-1-ene-2-sulfonic acid?
The InChIKey is LNKUUXUZBKAPNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O4S/c1-4(5(2,3)6)10(7,8)9/h6H,1H2,2-3H3,(H,7,8,9).
What are the key properties of 3-hydroxy-3-methylbut-1-ene-2-sulfonic acid?
3-hydroxy-3-methylbut-1-ene-2-sulfonic acid has a molecular weight of 166.20 g/mol, XLogP of 0.16, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-methylbut-1-ene-2-sulfonic acid is sourced from PubChem (CID 174394408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).