sodium prop-2-enoyloxymethanesulfinate

C4H5NaO4S — CID 88753382

IUPACsodium prop-2-enoyloxymethanesulfinate
SMILESC=CC(=O)OCS(=O)[O-].[Na+]
InChIInChI=1S/C4H6O4S.Na/c1-2-4(5)8-3-9(6)7;/h2H,1,3H2,(H,6,7);/q;+1/p-1
InChIKeyGKJAFOPNFFNFHY-UHFFFAOYSA-M
MW172.14 g/mol
LogP-3.44
Rot. Bonds3

About sodium prop-2-enoyloxymethanesulfinate

sodium prop-2-enoyloxymethanesulfinate (PubChem CID 88753382) has the molecular formula C4H5NaO4S and a molecular weight of 172.14 g/mol. Its IUPAC name is sodium prop-2-enoyloxymethanesulfinate.

Molecular Properties

Compound Namesodium prop-2-enoyloxymethanesulfinate
PubChem CID88753382
Molecular FormulaC4H5NaO4S
Molecular Weight172.14 g/mol
Exact Mass171.98
IUPAC Namesodium prop-2-enoyloxymethanesulfinate
SMILESC=CC(=O)OCS(=O)[O-].[Na+]
InChIInChI=1S/C4H6O4S.Na/c1-2-4(5)8-3-9(6)7;/h2H,1,3H2,(H,6,7);/q;+1/p-1
InChIKeyGKJAFOPNFFNFHY-UHFFFAOYSA-M
XLogP-3.44
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.14
LogP ≤ 5-3.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium prop-2-enoyloxymethanesulfinate?
The IUPAC name of sodium prop-2-enoyloxymethanesulfinate (CID 88753382) is sodium prop-2-enoyloxymethanesulfinate.
What is the SMILES notation for sodium prop-2-enoyloxymethanesulfinate?
The canonical SMILES for sodium prop-2-enoyloxymethanesulfinate is C=CC(=O)OCS(=O)[O-].[Na+].
What is the InChIKey of sodium prop-2-enoyloxymethanesulfinate?
The InChIKey is GKJAFOPNFFNFHY-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H6O4S.Na/c1-2-4(5)8-3-9(6)7;/h2H,1,3H2,(H,6,7);/q;+1/p-1.
What are the key properties of sodium prop-2-enoyloxymethanesulfinate?
sodium prop-2-enoyloxymethanesulfinate has a molecular weight of 172.14 g/mol, XLogP of -3.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium prop-2-enoyloxymethanesulfinate is sourced from PubChem (CID 88753382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).