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

C5H12O6S — CID 87256785

IUPAC3-hydroxy-2,2-bis(hydroxymethyl)propane-1-sulfonic acid
SMILESO=S(=O)(O)CC(CO)(CO)CO
InChIInChI=1S/C5H12O6S/c6-1-5(2-7,3-8)4-12(9,10)11/h6-8H,1-4H2,(H,9,10,11)
InChIKeyVVQFIWBHGBERHZ-UHFFFAOYSA-N
MW200.21 g/mol
LogP-2.16
Rot. Bonds5

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

3-hydroxy-2,2-bis(hydroxymethyl)propane-1-sulfonic acid (PubChem CID 87256785) has the molecular formula C5H12O6S and a molecular weight of 200.21 g/mol. Its IUPAC name is 3-hydroxy-2,2-bis(hydroxymethyl)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-hydroxy-2,2-bis(hydroxymethyl)propane-1-sulfonic acid
PubChem CID87256785
Molecular FormulaC5H12O6S
Molecular Weight200.21 g/mol
Exact Mass200.04
IUPAC Name3-hydroxy-2,2-bis(hydroxymethyl)propane-1-sulfonic acid
SMILESO=S(=O)(O)CC(CO)(CO)CO
InChIInChI=1S/C5H12O6S/c6-1-5(2-7,3-8)4-12(9,10)11/h6-8H,1-4H2,(H,9,10,11)
InChIKeyVVQFIWBHGBERHZ-UHFFFAOYSA-N
XLogP-2.16
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.21
LogP ≤ 5-2.16
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 3-hydroxy-2,2-bis(hydroxymethyl)propane-1-sulfonic acid?
The IUPAC name of 3-hydroxy-2,2-bis(hydroxymethyl)propane-1-sulfonic acid (CID 87256785) is 3-hydroxy-2,2-bis(hydroxymethyl)propane-1-sulfonic acid.
What is the SMILES notation for 3-hydroxy-2,2-bis(hydroxymethyl)propane-1-sulfonic acid?
The canonical SMILES for 3-hydroxy-2,2-bis(hydroxymethyl)propane-1-sulfonic acid is O=S(=O)(O)CC(CO)(CO)CO.
What is the InChIKey of 3-hydroxy-2,2-bis(hydroxymethyl)propane-1-sulfonic acid?
The InChIKey is VVQFIWBHGBERHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O6S/c6-1-5(2-7,3-8)4-12(9,10)11/h6-8H,1-4H2,(H,9,10,11).
What are the key properties of 3-hydroxy-2,2-bis(hydroxymethyl)propane-1-sulfonic acid?
3-hydroxy-2,2-bis(hydroxymethyl)propane-1-sulfonic acid has a molecular weight of 200.21 g/mol, XLogP of -2.16, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2,2-bis(hydroxymethyl)propane-1-sulfonic acid is sourced from PubChem (CID 87256785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).