CID 88838699

C4H6NaO5S — CID 88838699

IUPAC—
SMILESC=COC(=O)CS(=O)(=O)O.[Na]
InChIInChI=1S/C4H6O5S.Na/c1-2-9-4(5)3-10(6,7)8;/h2H,1,3H2,(H,6,7,8);
InChIKeyRWYFPNJUMIRRAJ-UHFFFAOYSA-N
MW189.14 g/mol
LogP-0.82
Rot. Bonds3

About CID 88838699

CID 88838699 (PubChem CID 88838699) has the molecular formula C4H6NaO5S and a molecular weight of 189.14 g/mol.

Molecular Properties

Compound NameCID 88838699
PubChem CID88838699
Molecular FormulaC4H6NaO5S
Molecular Weight189.14 g/mol
Exact Mass188.98
IUPAC Name—
SMILESC=COC(=O)CS(=O)(=O)O.[Na]
InChIInChI=1S/C4H6O5S.Na/c1-2-9-4(5)3-10(6,7)8;/h2H,1,3H2,(H,6,7,8);
InChIKeyRWYFPNJUMIRRAJ-UHFFFAOYSA-N
XLogP-0.82
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.14
LogP ≤ 5-0.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze CID 88838699 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ethenesulfonic acid;ethenyl acetate
CID 20239941
2-Ethenoxy-2-oxoethanesulfonic acid
CID 21559482
2-Ethenoxy-2-oxoethanesulfonate
CID 59148753
2-Ethenoxysulfonylacetic acid
CID 88089573
Sodium 2-ethenoxy-2-oxoethanesulfonate
CID 88838700
4-Ethenoxy-4-oxobutane-1-sulfonic acid
CID 101647033
2-Propanoyloxyethenesulfonic acid
CID 123203448
Vinyl acetate sodium ethylenesulfonate
CID 131710246
Ethenyl acetate;2-hydroxyethanesulfonic acid
CID 155352136
Ethenyl acetate;propane-1-sulfonic acid
CID 158436375
Butane-1-sulfonic acid;ethenyl acetate
CID 158689658
Ethanesulfonic acid;ethenyl acetate
CID 162235632

Frequently Asked Questions

What is the IUPAC name of CID 88838699?
The IUPAC name of CID 88838699 (CID 88838699) is not available.
What is the SMILES notation for CID 88838699?
The canonical SMILES for CID 88838699 is C=COC(=O)CS(=O)(=O)O.[Na].
What is the InChIKey of CID 88838699?
The InChIKey is RWYFPNJUMIRRAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O5S.Na/c1-2-9-4(5)3-10(6,7)8;/h2H,1,3H2,(H,6,7,8);.
What are the key properties of CID 88838699?
CID 88838699 has a molecular weight of 189.14 g/mol, XLogP of -0.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88838699 is sourced from PubChem (CID 88838699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).