2,5-bis(2,2,2-trifluoroethoxy)benzenesulfinate

C10H7F6O4S- — CID 89243409

IUPAC2,5-bis(2,2,2-trifluoroethoxy)benzenesulfinate
SMILESO=S([O-])c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F
InChIInChI=1S/C10H8F6O4S/c11-9(12,13)4-19-6-1-2-7(8(3-6)21(17)18)20-5-10(14,15)16/h1-3H,4-5H2,(H,17,18)/p-1
InChIKeySQKWIRYDVSNBKI-UHFFFAOYSA-M
MW337.22 g/mol
LogP2.81
Rot. Bonds5

About 2,5-bis(2,2,2-trifluoroethoxy)benzenesulfinate

2,5-bis(2,2,2-trifluoroethoxy)benzenesulfinate (PubChem CID 89243409) has the molecular formula C10H7F6O4S- and a molecular weight of 337.22 g/mol. Its IUPAC name is 2,5-bis(2,2,2-trifluoroethoxy)benzenesulfinate.

Molecular Properties

Compound Name2,5-bis(2,2,2-trifluoroethoxy)benzenesulfinate
PubChem CID89243409
Molecular FormulaC10H7F6O4S-
Molecular Weight337.22 g/mol
Exact Mass337.00
IUPAC Name2,5-bis(2,2,2-trifluoroethoxy)benzenesulfinate
SMILESO=S([O-])c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F
InChIInChI=1S/C10H8F6O4S/c11-9(12,13)4-19-6-1-2-7(8(3-6)21(17)18)20-5-10(14,15)16/h1-3H,4-5H2,(H,17,18)/p-1
InChIKeySQKWIRYDVSNBKI-UHFFFAOYSA-M
XLogP2.81
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.22
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2,5-bis(2,2,2-trifluoroethoxy)benzenesulfinate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,5-bis(2,2,2-trifluoroethoxy)benzenesulfinate?
The IUPAC name of 2,5-bis(2,2,2-trifluoroethoxy)benzenesulfinate (CID 89243409) is 2,5-bis(2,2,2-trifluoroethoxy)benzenesulfinate.
What is the SMILES notation for 2,5-bis(2,2,2-trifluoroethoxy)benzenesulfinate?
The canonical SMILES for 2,5-bis(2,2,2-trifluoroethoxy)benzenesulfinate is O=S([O-])c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F.
What is the InChIKey of 2,5-bis(2,2,2-trifluoroethoxy)benzenesulfinate?
The InChIKey is SQKWIRYDVSNBKI-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H8F6O4S/c11-9(12,13)4-19-6-1-2-7(8(3-6)21(17)18)20-5-10(14,15)16/h1-3H,4-5H2,(H,17,18)/p-1.
What are the key properties of 2,5-bis(2,2,2-trifluoroethoxy)benzenesulfinate?
2,5-bis(2,2,2-trifluoroethoxy)benzenesulfinate has a molecular weight of 337.22 g/mol, XLogP of 2.81, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(2,2,2-trifluoroethoxy)benzenesulfinate is sourced from PubChem (CID 89243409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).