2-methoxy-3-methylsulfinyl-4-(trifluoromethyl)benzoic acid

C10H9F3O4S — CID 67980118

IUPAC2-methoxy-3-methylsulfinyl-4-(trifluoromethyl)benzoic acid
SMILESCOc1c(C(=O)O)ccc(C(F)(F)F)c1S(C)=O
InChIInChI=1S/C10H9F3O4S/c1-17-7-5(9(14)15)3-4-6(10(11,12)13)8(7)18(2)16/h3-4H,1-2H3,(H,14,15)
InChIKeyHBCVRDVTGADOCF-UHFFFAOYSA-N
MW282.24 g/mol
LogP2.15
Rot. Bonds3

About 2-methoxy-3-methylsulfinyl-4-(trifluoromethyl)benzoic acid

2-methoxy-3-methylsulfinyl-4-(trifluoromethyl)benzoic acid (PubChem CID 67980118) has the molecular formula C10H9F3O4S and a molecular weight of 282.24 g/mol. Its IUPAC name is 2-methoxy-3-methylsulfinyl-4-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name2-methoxy-3-methylsulfinyl-4-(trifluoromethyl)benzoic acid
PubChem CID67980118
Molecular FormulaC10H9F3O4S
Molecular Weight282.24 g/mol
Exact Mass282.02
IUPAC Name2-methoxy-3-methylsulfinyl-4-(trifluoromethyl)benzoic acid
SMILESCOc1c(C(=O)O)ccc(C(F)(F)F)c1S(C)=O
InChIInChI=1S/C10H9F3O4S/c1-17-7-5(9(14)15)3-4-6(10(11,12)13)8(7)18(2)16/h3-4H,1-2H3,(H,14,15)
InChIKeyHBCVRDVTGADOCF-UHFFFAOYSA-N
XLogP2.15
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.24
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-3-methylsulfinyl-4-(trifluoromethyl)benzoic acid?
The IUPAC name of 2-methoxy-3-methylsulfinyl-4-(trifluoromethyl)benzoic acid (CID 67980118) is 2-methoxy-3-methylsulfinyl-4-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 2-methoxy-3-methylsulfinyl-4-(trifluoromethyl)benzoic acid?
The canonical SMILES for 2-methoxy-3-methylsulfinyl-4-(trifluoromethyl)benzoic acid is COc1c(C(=O)O)ccc(C(F)(F)F)c1S(C)=O.
What is the InChIKey of 2-methoxy-3-methylsulfinyl-4-(trifluoromethyl)benzoic acid?
The InChIKey is HBCVRDVTGADOCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3O4S/c1-17-7-5(9(14)15)3-4-6(10(11,12)13)8(7)18(2)16/h3-4H,1-2H3,(H,14,15).
What are the key properties of 2-methoxy-3-methylsulfinyl-4-(trifluoromethyl)benzoic acid?
2-methoxy-3-methylsulfinyl-4-(trifluoromethyl)benzoic acid has a molecular weight of 282.24 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-3-methylsulfinyl-4-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 67980118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).