2-hydroxy-3-methoxypropane-1-sulfonate

C4H9O5S- — CID 18335810

IUPAC2-hydroxy-3-methoxypropane-1-sulfonate
SMILESCOCC(O)CS(=O)(=O)[O-]
InChIInChI=1S/C4H10O5S/c1-9-2-4(5)3-10(6,7)8/h4-5H,2-3H2,1H3,(H,6,7,8)/p-1
InChIKeySMFVCSFXTHBQGP-UHFFFAOYSA-M
MW169.18 g/mol
LogP-1.46
Rot. Bonds4

About 2-hydroxy-3-methoxypropane-1-sulfonate

2-hydroxy-3-methoxypropane-1-sulfonate (PubChem CID 18335810) has the molecular formula C4H9O5S- and a molecular weight of 169.18 g/mol. Its IUPAC name is 2-hydroxy-3-methoxypropane-1-sulfonate.

Molecular Properties

Compound Name2-hydroxy-3-methoxypropane-1-sulfonate
PubChem CID18335810
Molecular FormulaC4H9O5S-
Molecular Weight169.18 g/mol
Exact Mass169.02
IUPAC Name2-hydroxy-3-methoxypropane-1-sulfonate
SMILESCOCC(O)CS(=O)(=O)[O-]
InChIInChI=1S/C4H10O5S/c1-9-2-4(5)3-10(6,7)8/h4-5H,2-3H2,1H3,(H,6,7,8)/p-1
InChIKeySMFVCSFXTHBQGP-UHFFFAOYSA-M
XLogP-1.46
TPSA86.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 5-1.46
H-Bond Donors ≤ 51
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 2-hydroxy-3-methoxypropane-1-sulfonate?
The IUPAC name of 2-hydroxy-3-methoxypropane-1-sulfonate (CID 18335810) is 2-hydroxy-3-methoxypropane-1-sulfonate.
What is the SMILES notation for 2-hydroxy-3-methoxypropane-1-sulfonate?
The canonical SMILES for 2-hydroxy-3-methoxypropane-1-sulfonate is COCC(O)CS(=O)(=O)[O-].
What is the InChIKey of 2-hydroxy-3-methoxypropane-1-sulfonate?
The InChIKey is SMFVCSFXTHBQGP-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H10O5S/c1-9-2-4(5)3-10(6,7)8/h4-5H,2-3H2,1H3,(H,6,7,8)/p-1.
What are the key properties of 2-hydroxy-3-methoxypropane-1-sulfonate?
2-hydroxy-3-methoxypropane-1-sulfonate has a molecular weight of 169.18 g/mol, XLogP of -1.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-methoxypropane-1-sulfonate is sourced from PubChem (CID 18335810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).