bis[3-(difluoromethoxy)-2-methyl-4-methylsulfonylphenyl]methanone

C19H18F4O7S2 — CID 91255380

IUPACbis[3-(difluoromethoxy)-2-methyl-4-methylsulfonylphenyl]methanone
SMILESCc1c(C(=O)c2ccc(S(C)(=O)=O)c(OC(F)F)c2C)ccc(S(C)(=O)=O)c1OC(F)F
InChIInChI=1S/C19H18F4O7S2/c1-9-11(5-7-13(31(3,25)26)16(9)29-18(20)21)15(24)12-6-8-14(32(4,27)28)17(10(12)2)30-19(22)23/h5-8,18-19H,1-4H3
InChIKeyKAFXJZOLPNEAAQ-UHFFFAOYSA-N
MW498.47 g/mol
LogP3.54
Rot. Bonds8

About bis[3-(difluoromethoxy)-2-methyl-4-methylsulfonylphenyl]methanone

bis[3-(difluoromethoxy)-2-methyl-4-methylsulfonylphenyl]methanone (PubChem CID 91255380) has the molecular formula C19H18F4O7S2 and a molecular weight of 498.47 g/mol. Its IUPAC name is bis[3-(difluoromethoxy)-2-methyl-4-methylsulfonylphenyl]methanone.

Molecular Properties

Compound Namebis[3-(difluoromethoxy)-2-methyl-4-methylsulfonylphenyl]methanone
PubChem CID91255380
Molecular FormulaC19H18F4O7S2
Molecular Weight498.47 g/mol
Exact Mass498.04
IUPAC Namebis[3-(difluoromethoxy)-2-methyl-4-methylsulfonylphenyl]methanone
SMILESCc1c(C(=O)c2ccc(S(C)(=O)=O)c(OC(F)F)c2C)ccc(S(C)(=O)=O)c1OC(F)F
InChIInChI=1S/C19H18F4O7S2/c1-9-11(5-7-13(31(3,25)26)16(9)29-18(20)21)15(24)12-6-8-14(32(4,27)28)17(10(12)2)30-19(22)23/h5-8,18-19H,1-4H3
InChIKeyKAFXJZOLPNEAAQ-UHFFFAOYSA-N
XLogP3.54
TPSA103.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.47
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of bis[3-(difluoromethoxy)-2-methyl-4-methylsulfonylphenyl]methanone?
The IUPAC name of bis[3-(difluoromethoxy)-2-methyl-4-methylsulfonylphenyl]methanone (CID 91255380) is bis[3-(difluoromethoxy)-2-methyl-4-methylsulfonylphenyl]methanone.
What is the SMILES notation for bis[3-(difluoromethoxy)-2-methyl-4-methylsulfonylphenyl]methanone?
The canonical SMILES for bis[3-(difluoromethoxy)-2-methyl-4-methylsulfonylphenyl]methanone is Cc1c(C(=O)c2ccc(S(C)(=O)=O)c(OC(F)F)c2C)ccc(S(C)(=O)=O)c1OC(F)F.
What is the InChIKey of bis[3-(difluoromethoxy)-2-methyl-4-methylsulfonylphenyl]methanone?
The InChIKey is KAFXJZOLPNEAAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F4O7S2/c1-9-11(5-7-13(31(3,25)26)16(9)29-18(20)21)15(24)12-6-8-14(32(4,27)28)17(10(12)2)30-19(22)23/h5-8,18-19H,1-4H3.
What are the key properties of bis[3-(difluoromethoxy)-2-methyl-4-methylsulfonylphenyl]methanone?
bis[3-(difluoromethoxy)-2-methyl-4-methylsulfonylphenyl]methanone has a molecular weight of 498.47 g/mol, XLogP of 3.54, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3-(difluoromethoxy)-2-methyl-4-methylsulfonylphenyl]methanone is sourced from PubChem (CID 91255380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).