(triphenyl-λ4-sulfanyl) 1,1-difluoro-2-pentoxyethanesulfonate

C25H28F2O4S2 — CID 87123343

IUPAC(triphenyl-λ4-sulfanyl) 1,1-difluoro-2-pentoxyethanesulfonate
SMILESCCCCCOCC(F)(F)S(=O)(=O)OS(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H28F2O4S2/c1-2-3-13-20-30-21-25(26,27)33(28,29)31-32(22-14-7-4-8-15-22,23-16-9-5-10-17-23)24-18-11-6-12-19-24/h4-12,14-19H,2-3,13,20-21H2,1H3
InChIKeyFBOUHBRGFGUAEJ-UHFFFAOYSA-N
MW494.63 g/mol
LogP7.03
Rot. Bonds12

About (triphenyl-λ4-sulfanyl) 1,1-difluoro-2-pentoxyethanesulfonate

(triphenyl-λ4-sulfanyl) 1,1-difluoro-2-pentoxyethanesulfonate (PubChem CID 87123343) has the molecular formula C25H28F2O4S2 and a molecular weight of 494.63 g/mol. Its IUPAC name is (triphenyl-λ4-sulfanyl) 1,1-difluoro-2-pentoxyethanesulfonate.

Molecular Properties

Compound Name(triphenyl-λ4-sulfanyl) 1,1-difluoro-2-pentoxyethanesulfonate
PubChem CID87123343
Molecular FormulaC25H28F2O4S2
Molecular Weight494.63 g/mol
Exact Mass494.14
IUPAC Name(triphenyl-λ4-sulfanyl) 1,1-difluoro-2-pentoxyethanesulfonate
SMILESCCCCCOCC(F)(F)S(=O)(=O)OS(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H28F2O4S2/c1-2-3-13-20-30-21-25(26,27)33(28,29)31-32(22-14-7-4-8-15-22,23-16-9-5-10-17-23)24-18-11-6-12-19-24/h4-12,14-19H,2-3,13,20-21H2,1H3
InChIKeyFBOUHBRGFGUAEJ-UHFFFAOYSA-N
XLogP7.03
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.63
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (triphenyl-λ4-sulfanyl) 1,1-difluoro-2-pentoxyethanesulfonate?
The IUPAC name of (triphenyl-λ4-sulfanyl) 1,1-difluoro-2-pentoxyethanesulfonate (CID 87123343) is (triphenyl-λ4-sulfanyl) 1,1-difluoro-2-pentoxyethanesulfonate.
What is the SMILES notation for (triphenyl-λ4-sulfanyl) 1,1-difluoro-2-pentoxyethanesulfonate?
The canonical SMILES for (triphenyl-λ4-sulfanyl) 1,1-difluoro-2-pentoxyethanesulfonate is CCCCCOCC(F)(F)S(=O)(=O)OS(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (triphenyl-λ4-sulfanyl) 1,1-difluoro-2-pentoxyethanesulfonate?
The InChIKey is FBOUHBRGFGUAEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F2O4S2/c1-2-3-13-20-30-21-25(26,27)33(28,29)31-32(22-14-7-4-8-15-22,23-16-9-5-10-17-23)24-18-11-6-12-19-24/h4-12,14-19H,2-3,13,20-21H2,1H3.
What are the key properties of (triphenyl-λ4-sulfanyl) 1,1-difluoro-2-pentoxyethanesulfonate?
(triphenyl-λ4-sulfanyl) 1,1-difluoro-2-pentoxyethanesulfonate has a molecular weight of 494.63 g/mol, XLogP of 7.03, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (triphenyl-λ4-sulfanyl) 1,1-difluoro-2-pentoxyethanesulfonate is sourced from PubChem (CID 87123343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).