2-[(4-ethylsulfonyl-2,3-difluorophenyl)-difluoromethoxy]oxane

C14H16F4O4S — CID 57210044

IUPAC2-[(4-ethylsulfonyl-2,3-difluorophenyl)-difluoromethoxy]oxane
SMILESCCS(=O)(=O)c1ccc(C(F)(F)OC2CCCCO2)c(F)c1F
InChIInChI=1S/C14H16F4O4S/c1-2-23(19,20)10-7-6-9(12(15)13(10)16)14(17,18)22-11-5-3-4-8-21-11/h6-7,11H,2-5,8H2,1H3
InChIKeyFTSJUTZFAQFXSU-UHFFFAOYSA-N
MW356.34 g/mol
LogP3.35
Rot. Bonds5

About 2-[(4-ethylsulfonyl-2,3-difluorophenyl)-difluoromethoxy]oxane

2-[(4-ethylsulfonyl-2,3-difluorophenyl)-difluoromethoxy]oxane (PubChem CID 57210044) has the molecular formula C14H16F4O4S and a molecular weight of 356.34 g/mol. Its IUPAC name is 2-[(4-ethylsulfonyl-2,3-difluorophenyl)-difluoromethoxy]oxane.

Molecular Properties

Compound Name2-[(4-ethylsulfonyl-2,3-difluorophenyl)-difluoromethoxy]oxane
PubChem CID57210044
Molecular FormulaC14H16F4O4S
Molecular Weight356.34 g/mol
Exact Mass356.07
IUPAC Name2-[(4-ethylsulfonyl-2,3-difluorophenyl)-difluoromethoxy]oxane
SMILESCCS(=O)(=O)c1ccc(C(F)(F)OC2CCCCO2)c(F)c1F
InChIInChI=1S/C14H16F4O4S/c1-2-23(19,20)10-7-6-9(12(15)13(10)16)14(17,18)22-11-5-3-4-8-21-11/h6-7,11H,2-5,8H2,1H3
InChIKeyFTSJUTZFAQFXSU-UHFFFAOYSA-N
XLogP3.35
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.34
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethylsulfonyl-2,3-difluorophenyl)-difluoromethoxy]oxane?
The IUPAC name of 2-[(4-ethylsulfonyl-2,3-difluorophenyl)-difluoromethoxy]oxane (CID 57210044) is 2-[(4-ethylsulfonyl-2,3-difluorophenyl)-difluoromethoxy]oxane.
What is the SMILES notation for 2-[(4-ethylsulfonyl-2,3-difluorophenyl)-difluoromethoxy]oxane?
The canonical SMILES for 2-[(4-ethylsulfonyl-2,3-difluorophenyl)-difluoromethoxy]oxane is CCS(=O)(=O)c1ccc(C(F)(F)OC2CCCCO2)c(F)c1F.
What is the InChIKey of 2-[(4-ethylsulfonyl-2,3-difluorophenyl)-difluoromethoxy]oxane?
The InChIKey is FTSJUTZFAQFXSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F4O4S/c1-2-23(19,20)10-7-6-9(12(15)13(10)16)14(17,18)22-11-5-3-4-8-21-11/h6-7,11H,2-5,8H2,1H3.
What are the key properties of 2-[(4-ethylsulfonyl-2,3-difluorophenyl)-difluoromethoxy]oxane?
2-[(4-ethylsulfonyl-2,3-difluorophenyl)-difluoromethoxy]oxane has a molecular weight of 356.34 g/mol, XLogP of 3.35, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethylsulfonyl-2,3-difluorophenyl)-difluoromethoxy]oxane is sourced from PubChem (CID 57210044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).