1-hydroxy-2-propoxyethanesulfonate

C5H11O5S- — CID 147990263

IUPAC1-hydroxy-2-propoxyethanesulfonate
SMILESCCCOCC(O)S(=O)(=O)[O-]
InChIInChI=1S/C5H12O5S/c1-2-3-10-4-5(6)11(7,8)9/h5-6H,2-4H2,1H3,(H,7,8,9)/p-1
InChIKeyIUXTZNWHRSBULP-UHFFFAOYSA-M
MW183.20 g/mol
LogP-0.72
Rot. Bonds5

About 1-hydroxy-2-propoxyethanesulfonate

1-hydroxy-2-propoxyethanesulfonate (PubChem CID 147990263) has the molecular formula C5H11O5S- and a molecular weight of 183.20 g/mol. Its IUPAC name is 1-hydroxy-2-propoxyethanesulfonate.

Molecular Properties

Compound Name1-hydroxy-2-propoxyethanesulfonate
PubChem CID147990263
Molecular FormulaC5H11O5S-
Molecular Weight183.20 g/mol
Exact Mass183.03
IUPAC Name1-hydroxy-2-propoxyethanesulfonate
SMILESCCCOCC(O)S(=O)(=O)[O-]
InChIInChI=1S/C5H12O5S/c1-2-3-10-4-5(6)11(7,8)9/h5-6H,2-4H2,1H3,(H,7,8,9)/p-1
InChIKeyIUXTZNWHRSBULP-UHFFFAOYSA-M
XLogP-0.72
TPSA86.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.20
LogP ≤ 5-0.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-2-propoxyethanesulfonate?
The IUPAC name of 1-hydroxy-2-propoxyethanesulfonate (CID 147990263) is 1-hydroxy-2-propoxyethanesulfonate.
What is the SMILES notation for 1-hydroxy-2-propoxyethanesulfonate?
The canonical SMILES for 1-hydroxy-2-propoxyethanesulfonate is CCCOCC(O)S(=O)(=O)[O-].
What is the InChIKey of 1-hydroxy-2-propoxyethanesulfonate?
The InChIKey is IUXTZNWHRSBULP-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H12O5S/c1-2-3-10-4-5(6)11(7,8)9/h5-6H,2-4H2,1H3,(H,7,8,9)/p-1.
What are the key properties of 1-hydroxy-2-propoxyethanesulfonate?
1-hydroxy-2-propoxyethanesulfonate has a molecular weight of 183.20 g/mol, XLogP of -0.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-2-propoxyethanesulfonate is sourced from PubChem (CID 147990263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).