(3,5-difluorophenyl) 2,2,2-trifluoroethyl sulfite

C8H5F5O3S — CID 87154895

IUPAC(3,5-difluorophenyl) 2,2,2-trifluoroethyl sulfite
SMILESO=S(OCC(F)(F)F)Oc1cc(F)cc(F)c1
InChIInChI=1S/C8H5F5O3S/c9-5-1-6(10)3-7(2-5)16-17(14)15-4-8(11,12)13/h1-3H,4H2
InChIKeyLLAGWCWEIWNHKR-UHFFFAOYSA-N
MW276.18 g/mol
LogP2.50
Rot. Bonds4

About (3,5-difluorophenyl) 2,2,2-trifluoroethyl sulfite

(3,5-difluorophenyl) 2,2,2-trifluoroethyl sulfite (PubChem CID 87154895) has the molecular formula C8H5F5O3S and a molecular weight of 276.18 g/mol. Its IUPAC name is (3,5-difluorophenyl) 2,2,2-trifluoroethyl sulfite.

Molecular Properties

Compound Name(3,5-difluorophenyl) 2,2,2-trifluoroethyl sulfite
PubChem CID87154895
Molecular FormulaC8H5F5O3S
Molecular Weight276.18 g/mol
Exact Mass275.99
IUPAC Name(3,5-difluorophenyl) 2,2,2-trifluoroethyl sulfite
SMILESO=S(OCC(F)(F)F)Oc1cc(F)cc(F)c1
InChIInChI=1S/C8H5F5O3S/c9-5-1-6(10)3-7(2-5)16-17(14)15-4-8(11,12)13/h1-3H,4H2
InChIKeyLLAGWCWEIWNHKR-UHFFFAOYSA-N
XLogP2.50
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.18
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3,5-difluorophenyl) 2,2,2-trifluoroethyl sulfite?
The IUPAC name of (3,5-difluorophenyl) 2,2,2-trifluoroethyl sulfite (CID 87154895) is (3,5-difluorophenyl) 2,2,2-trifluoroethyl sulfite.
What is the SMILES notation for (3,5-difluorophenyl) 2,2,2-trifluoroethyl sulfite?
The canonical SMILES for (3,5-difluorophenyl) 2,2,2-trifluoroethyl sulfite is O=S(OCC(F)(F)F)Oc1cc(F)cc(F)c1.
What is the InChIKey of (3,5-difluorophenyl) 2,2,2-trifluoroethyl sulfite?
The InChIKey is LLAGWCWEIWNHKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F5O3S/c9-5-1-6(10)3-7(2-5)16-17(14)15-4-8(11,12)13/h1-3H,4H2.
What are the key properties of (3,5-difluorophenyl) 2,2,2-trifluoroethyl sulfite?
(3,5-difluorophenyl) 2,2,2-trifluoroethyl sulfite has a molecular weight of 276.18 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-difluorophenyl) 2,2,2-trifluoroethyl sulfite is sourced from PubChem (CID 87154895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).