1-(1,1-difluoropropoxymethyl)-4-methylsulfonylbenzene

C11H14F2O3S — CID 90124987

IUPAC1-(1,1-difluoropropoxymethyl)-4-methylsulfonylbenzene
SMILESCCC(F)(F)OCc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C11H14F2O3S/c1-3-11(12,13)16-8-9-4-6-10(7-5-9)17(2,14)15/h4-7H,3,8H2,1-2H3
InChIKeyNCWTXEGBDHUCTG-UHFFFAOYSA-N
MW264.29 g/mol
LogP2.61
Rot. Bonds5

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

1-(1,1-difluoropropoxymethyl)-4-methylsulfonylbenzene (PubChem CID 90124987) has the molecular formula C11H14F2O3S and a molecular weight of 264.29 g/mol. Its IUPAC name is 1-(1,1-difluoropropoxymethyl)-4-methylsulfonylbenzene.

Molecular Properties

Compound Name1-(1,1-difluoropropoxymethyl)-4-methylsulfonylbenzene
PubChem CID90124987
Molecular FormulaC11H14F2O3S
Molecular Weight264.29 g/mol
Exact Mass264.06
IUPAC Name1-(1,1-difluoropropoxymethyl)-4-methylsulfonylbenzene
SMILESCCC(F)(F)OCc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C11H14F2O3S/c1-3-11(12,13)16-8-9-4-6-10(7-5-9)17(2,14)15/h4-7H,3,8H2,1-2H3
InChIKeyNCWTXEGBDHUCTG-UHFFFAOYSA-N
XLogP2.61
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.29
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1,1-difluoropropoxymethyl)-4-methylsulfonylbenzene?
The IUPAC name of 1-(1,1-difluoropropoxymethyl)-4-methylsulfonylbenzene (CID 90124987) is 1-(1,1-difluoropropoxymethyl)-4-methylsulfonylbenzene.
What is the SMILES notation for 1-(1,1-difluoropropoxymethyl)-4-methylsulfonylbenzene?
The canonical SMILES for 1-(1,1-difluoropropoxymethyl)-4-methylsulfonylbenzene is CCC(F)(F)OCc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 1-(1,1-difluoropropoxymethyl)-4-methylsulfonylbenzene?
The InChIKey is NCWTXEGBDHUCTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F2O3S/c1-3-11(12,13)16-8-9-4-6-10(7-5-9)17(2,14)15/h4-7H,3,8H2,1-2H3.
What are the key properties of 1-(1,1-difluoropropoxymethyl)-4-methylsulfonylbenzene?
1-(1,1-difluoropropoxymethyl)-4-methylsulfonylbenzene has a molecular weight of 264.29 g/mol, XLogP of 2.61, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-difluoropropoxymethyl)-4-methylsulfonylbenzene is sourced from PubChem (CID 90124987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).