CID 18513305

C3H3FO4S-2 — CID 18513305

IUPAC—
SMILESC=CC(=O)[O-].O=S([O-])F
InChIInChI=1S/C3H4O2.FHO2S/c1-2-3(4)5;1-4(2)3/h2H,1H2,(H,4,5);(H,2,3)/p-2
InChIKeyZSPCNDWATDOVPD-UHFFFAOYSA-L
MW154.12 g/mol
LogP-1.33
Rot. Bonds1

About CID 18513305

CID 18513305 (PubChem CID 18513305) has the molecular formula C3H3FO4S-2 and a molecular weight of 154.12 g/mol.

Molecular Properties

Compound NameCID 18513305
PubChem CID18513305
Molecular FormulaC3H3FO4S-2
Molecular Weight154.12 g/mol
Exact Mass153.97
IUPAC Name—
SMILESC=CC(=O)[O-].O=S([O-])F
InChIInChI=1S/C3H4O2.FHO2S/c1-2-3(4)5;1-4(2)3/h2H,1H2,(H,4,5);(H,2,3)/p-2
InChIKeyZSPCNDWATDOVPD-UHFFFAOYSA-L
XLogP-1.33
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.12
LogP ≤ 5-1.33
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 CID 18513305?
The IUPAC name of CID 18513305 (CID 18513305) is not available.
What is the SMILES notation for CID 18513305?
The canonical SMILES for CID 18513305 is C=CC(=O)[O-].O=S([O-])F.
What is the InChIKey of CID 18513305?
The InChIKey is ZSPCNDWATDOVPD-UHFFFAOYSA-L. The full InChI is InChI=1S/C3H4O2.FHO2S/c1-2-3(4)5;1-4(2)3/h2H,1H2,(H,4,5);(H,2,3)/p-2.
What are the key properties of CID 18513305?
CID 18513305 has a molecular weight of 154.12 g/mol, XLogP of -1.33, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 18513305 is sourced from PubChem (CID 18513305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).