1-(difluoromethyl)-2,3-difluoro-5-(fluoromethoxy)-4-methyl-6-propan-2-ylsulfonylbenzene

C12H13F5O3S — CID 174169988

IUPAC1-(difluoromethyl)-2,3-difluoro-5-(fluoromethoxy)-4-methyl-6-propan-2-ylsulfonylbenzene
SMILESCc1c(F)c(F)c(C(F)F)c(S(=O)(=O)C(C)C)c1OCF
InChIInChI=1S/C12H13F5O3S/c1-5(2)21(18,19)11-7(12(16)17)9(15)8(14)6(3)10(11)20-4-13/h5,12H,4H2,1-3H3
InChIKeyHYDSPPAJGBNFGJ-UHFFFAOYSA-N
MW332.29 g/mol
LogP3.70
Rot. Bonds5

About 1-(difluoromethyl)-2,3-difluoro-5-(fluoromethoxy)-4-methyl-6-propan-2-ylsulfonylbenzene

1-(difluoromethyl)-2,3-difluoro-5-(fluoromethoxy)-4-methyl-6-propan-2-ylsulfonylbenzene (PubChem CID 174169988) has the molecular formula C12H13F5O3S and a molecular weight of 332.29 g/mol. Its IUPAC name is 1-(difluoromethyl)-2,3-difluoro-5-(fluoromethoxy)-4-methyl-6-propan-2-ylsulfonylbenzene.

Molecular Properties

Compound Name1-(difluoromethyl)-2,3-difluoro-5-(fluoromethoxy)-4-methyl-6-propan-2-ylsulfonylbenzene
PubChem CID174169988
Molecular FormulaC12H13F5O3S
Molecular Weight332.29 g/mol
Exact Mass332.05
IUPAC Name1-(difluoromethyl)-2,3-difluoro-5-(fluoromethoxy)-4-methyl-6-propan-2-ylsulfonylbenzene
SMILESCc1c(F)c(F)c(C(F)F)c(S(=O)(=O)C(C)C)c1OCF
InChIInChI=1S/C12H13F5O3S/c1-5(2)21(18,19)11-7(12(16)17)9(15)8(14)6(3)10(11)20-4-13/h5,12H,4H2,1-3H3
InChIKeyHYDSPPAJGBNFGJ-UHFFFAOYSA-N
XLogP3.70
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.29
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(difluoromethyl)-2,3-difluoro-5-(fluoromethoxy)-4-methyl-6-propan-2-ylsulfonylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethyl)-2,3-difluoro-5-(fluoromethoxy)-4-methyl-6-propan-2-ylsulfonylbenzene?
The IUPAC name of 1-(difluoromethyl)-2,3-difluoro-5-(fluoromethoxy)-4-methyl-6-propan-2-ylsulfonylbenzene (CID 174169988) is 1-(difluoromethyl)-2,3-difluoro-5-(fluoromethoxy)-4-methyl-6-propan-2-ylsulfonylbenzene.
What is the SMILES notation for 1-(difluoromethyl)-2,3-difluoro-5-(fluoromethoxy)-4-methyl-6-propan-2-ylsulfonylbenzene?
The canonical SMILES for 1-(difluoromethyl)-2,3-difluoro-5-(fluoromethoxy)-4-methyl-6-propan-2-ylsulfonylbenzene is Cc1c(F)c(F)c(C(F)F)c(S(=O)(=O)C(C)C)c1OCF.
What is the InChIKey of 1-(difluoromethyl)-2,3-difluoro-5-(fluoromethoxy)-4-methyl-6-propan-2-ylsulfonylbenzene?
The InChIKey is HYDSPPAJGBNFGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F5O3S/c1-5(2)21(18,19)11-7(12(16)17)9(15)8(14)6(3)10(11)20-4-13/h5,12H,4H2,1-3H3.
What are the key properties of 1-(difluoromethyl)-2,3-difluoro-5-(fluoromethoxy)-4-methyl-6-propan-2-ylsulfonylbenzene?
1-(difluoromethyl)-2,3-difluoro-5-(fluoromethoxy)-4-methyl-6-propan-2-ylsulfonylbenzene has a molecular weight of 332.29 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethyl)-2,3-difluoro-5-(fluoromethoxy)-4-methyl-6-propan-2-ylsulfonylbenzene is sourced from PubChem (CID 174169988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).