1-(1,1-difluoroethoxymethyl)-4-methylsulfonylbenzene

C10H12F2O3S — CID 90221795

IUPAC1-(1,1-difluoroethoxymethyl)-4-methylsulfonylbenzene
SMILESCC(F)(F)OCc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C10H12F2O3S/c1-10(11,12)15-7-8-3-5-9(6-4-8)16(2,13)14/h3-6H,7H2,1-2H3
InChIKeyWXYWKYLUAFAYLQ-UHFFFAOYSA-N
MW250.27 g/mol
LogP2.22
Rot. Bonds4

About 1-(1,1-difluoroethoxymethyl)-4-methylsulfonylbenzene

1-(1,1-difluoroethoxymethyl)-4-methylsulfonylbenzene (PubChem CID 90221795) has the molecular formula C10H12F2O3S and a molecular weight of 250.27 g/mol. Its IUPAC name is 1-(1,1-difluoroethoxymethyl)-4-methylsulfonylbenzene.

Molecular Properties

Compound Name1-(1,1-difluoroethoxymethyl)-4-methylsulfonylbenzene
PubChem CID90221795
Molecular FormulaC10H12F2O3S
Molecular Weight250.27 g/mol
Exact Mass250.05
IUPAC Name1-(1,1-difluoroethoxymethyl)-4-methylsulfonylbenzene
SMILESCC(F)(F)OCc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C10H12F2O3S/c1-10(11,12)15-7-8-3-5-9(6-4-8)16(2,13)14/h3-6H,7H2,1-2H3
InChIKeyWXYWKYLUAFAYLQ-UHFFFAOYSA-N
XLogP2.22
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.27
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1,1-difluoroethoxymethyl)-4-methylsulfonylbenzene?
The IUPAC name of 1-(1,1-difluoroethoxymethyl)-4-methylsulfonylbenzene (CID 90221795) is 1-(1,1-difluoroethoxymethyl)-4-methylsulfonylbenzene.
What is the SMILES notation for 1-(1,1-difluoroethoxymethyl)-4-methylsulfonylbenzene?
The canonical SMILES for 1-(1,1-difluoroethoxymethyl)-4-methylsulfonylbenzene is CC(F)(F)OCc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 1-(1,1-difluoroethoxymethyl)-4-methylsulfonylbenzene?
The InChIKey is WXYWKYLUAFAYLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F2O3S/c1-10(11,12)15-7-8-3-5-9(6-4-8)16(2,13)14/h3-6H,7H2,1-2H3.
What are the key properties of 1-(1,1-difluoroethoxymethyl)-4-methylsulfonylbenzene?
1-(1,1-difluoroethoxymethyl)-4-methylsulfonylbenzene has a molecular weight of 250.27 g/mol, XLogP of 2.22, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-difluoroethoxymethyl)-4-methylsulfonylbenzene is sourced from PubChem (CID 90221795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).