4-(difluoromethoxy)-2-methyl-5-methylsulfonylbenzoic acid

C10H10F2O5S — CID 18925699

IUPAC4-(difluoromethoxy)-2-methyl-5-methylsulfonylbenzoic acid
SMILESCc1cc(OC(F)F)c(S(C)(=O)=O)cc1C(=O)O
InChIInChI=1S/C10H10F2O5S/c1-5-3-7(17-10(11)12)8(18(2,15)16)4-6(5)9(13)14/h3-4,10H,1-2H3,(H,13,14)
InChIKeyVSFTZUSRRXWOJG-UHFFFAOYSA-N
MW280.25 g/mol
LogP1.70
Rot. Bonds4

About 4-(difluoromethoxy)-2-methyl-5-methylsulfonylbenzoic acid

4-(difluoromethoxy)-2-methyl-5-methylsulfonylbenzoic acid (PubChem CID 18925699) has the molecular formula C10H10F2O5S and a molecular weight of 280.25 g/mol. Its IUPAC name is 4-(difluoromethoxy)-2-methyl-5-methylsulfonylbenzoic acid.

Molecular Properties

Compound Name4-(difluoromethoxy)-2-methyl-5-methylsulfonylbenzoic acid
PubChem CID18925699
Molecular FormulaC10H10F2O5S
Molecular Weight280.25 g/mol
Exact Mass280.02
IUPAC Name4-(difluoromethoxy)-2-methyl-5-methylsulfonylbenzoic acid
SMILESCc1cc(OC(F)F)c(S(C)(=O)=O)cc1C(=O)O
InChIInChI=1S/C10H10F2O5S/c1-5-3-7(17-10(11)12)8(18(2,15)16)4-6(5)9(13)14/h3-4,10H,1-2H3,(H,13,14)
InChIKeyVSFTZUSRRXWOJG-UHFFFAOYSA-N
XLogP1.70
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.25
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethoxy)-2-methyl-5-methylsulfonylbenzoic acid?
The IUPAC name of 4-(difluoromethoxy)-2-methyl-5-methylsulfonylbenzoic acid (CID 18925699) is 4-(difluoromethoxy)-2-methyl-5-methylsulfonylbenzoic acid.
What is the SMILES notation for 4-(difluoromethoxy)-2-methyl-5-methylsulfonylbenzoic acid?
The canonical SMILES for 4-(difluoromethoxy)-2-methyl-5-methylsulfonylbenzoic acid is Cc1cc(OC(F)F)c(S(C)(=O)=O)cc1C(=O)O.
What is the InChIKey of 4-(difluoromethoxy)-2-methyl-5-methylsulfonylbenzoic acid?
The InChIKey is VSFTZUSRRXWOJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F2O5S/c1-5-3-7(17-10(11)12)8(18(2,15)16)4-6(5)9(13)14/h3-4,10H,1-2H3,(H,13,14).
What are the key properties of 4-(difluoromethoxy)-2-methyl-5-methylsulfonylbenzoic acid?
4-(difluoromethoxy)-2-methyl-5-methylsulfonylbenzoic acid has a molecular weight of 280.25 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethoxy)-2-methyl-5-methylsulfonylbenzoic acid is sourced from PubChem (CID 18925699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).