1,1-difluoro-2-(2-phenylethanethioyl)oxyethanesulfonic acid

C10H10F2O4S2 — CID 87386554

IUPAC1,1-difluoro-2-(2-phenylethanethioyl)oxyethanesulfonic acid
SMILESO=S(=O)(O)C(F)(F)COC(=S)Cc1ccccc1
InChIInChI=1S/C10H10F2O4S2/c11-10(12,18(13,14)15)7-16-9(17)6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,13,14,15)
InChIKeySLAOVNQYGPELRV-UHFFFAOYSA-N
MW296.32 g/mol
LogP2.05
Rot. Bonds5

About 1,1-difluoro-2-(2-phenylethanethioyl)oxyethanesulfonic acid

1,1-difluoro-2-(2-phenylethanethioyl)oxyethanesulfonic acid (PubChem CID 87386554) has the molecular formula C10H10F2O4S2 and a molecular weight of 296.32 g/mol. Its IUPAC name is 1,1-difluoro-2-(2-phenylethanethioyl)oxyethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-(2-phenylethanethioyl)oxyethanesulfonic acid
PubChem CID87386554
Molecular FormulaC10H10F2O4S2
Molecular Weight296.32 g/mol
Exact Mass296.00
IUPAC Name1,1-difluoro-2-(2-phenylethanethioyl)oxyethanesulfonic acid
SMILESO=S(=O)(O)C(F)(F)COC(=S)Cc1ccccc1
InChIInChI=1S/C10H10F2O4S2/c11-10(12,18(13,14)15)7-16-9(17)6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,13,14,15)
InChIKeySLAOVNQYGPELRV-UHFFFAOYSA-N
XLogP2.05
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-(2-phenylethanethioyl)oxyethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-(2-phenylethanethioyl)oxyethanesulfonic acid (CID 87386554) is 1,1-difluoro-2-(2-phenylethanethioyl)oxyethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-(2-phenylethanethioyl)oxyethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-(2-phenylethanethioyl)oxyethanesulfonic acid is O=S(=O)(O)C(F)(F)COC(=S)Cc1ccccc1.
What is the InChIKey of 1,1-difluoro-2-(2-phenylethanethioyl)oxyethanesulfonic acid?
The InChIKey is SLAOVNQYGPELRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F2O4S2/c11-10(12,18(13,14)15)7-16-9(17)6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,13,14,15).
What are the key properties of 1,1-difluoro-2-(2-phenylethanethioyl)oxyethanesulfonic acid?
1,1-difluoro-2-(2-phenylethanethioyl)oxyethanesulfonic acid has a molecular weight of 296.32 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-(2-phenylethanethioyl)oxyethanesulfonic acid is sourced from PubChem (CID 87386554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).