1-hydroxypropyl sulfite

C3H7O4S- — CID 20545655

IUPAC1-hydroxypropyl sulfite
SMILESCCC(O)OS(=O)[O-]
InChIInChI=1S/C3H8O4S/c1-2-3(4)7-8(5)6/h3-4H,2H2,1H3,(H,5,6)/p-1
InChIKeyYRIYHFOAMLGMRL-UHFFFAOYSA-M
MW139.15 g/mol
LogP-0.47
Rot. Bonds3

About 1-hydroxypropyl sulfite

1-hydroxypropyl sulfite (PubChem CID 20545655) has the molecular formula C3H7O4S- and a molecular weight of 139.15 g/mol. Its IUPAC name is 1-hydroxypropyl sulfite.

Molecular Properties

Compound Name1-hydroxypropyl sulfite
PubChem CID20545655
Molecular FormulaC3H7O4S-
Molecular Weight139.15 g/mol
Exact Mass139.01
IUPAC Name1-hydroxypropyl sulfite
SMILESCCC(O)OS(=O)[O-]
InChIInChI=1S/C3H8O4S/c1-2-3(4)7-8(5)6/h3-4H,2H2,1H3,(H,5,6)/p-1
InChIKeyYRIYHFOAMLGMRL-UHFFFAOYSA-M
XLogP-0.47
TPSA69.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.15
LogP ≤ 5-0.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxypropyl sulfite?
The IUPAC name of 1-hydroxypropyl sulfite (CID 20545655) is 1-hydroxypropyl sulfite.
What is the SMILES notation for 1-hydroxypropyl sulfite?
The canonical SMILES for 1-hydroxypropyl sulfite is CCC(O)OS(=O)[O-].
What is the InChIKey of 1-hydroxypropyl sulfite?
The InChIKey is YRIYHFOAMLGMRL-UHFFFAOYSA-M. The full InChI is InChI=1S/C3H8O4S/c1-2-3(4)7-8(5)6/h3-4H,2H2,1H3,(H,5,6)/p-1.
What are the key properties of 1-hydroxypropyl sulfite?
1-hydroxypropyl sulfite has a molecular weight of 139.15 g/mol, XLogP of -0.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxypropyl sulfite is sourced from PubChem (CID 20545655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).