5-hydroxy-3-methoxy-4-methyl-2-(trifluoromethoxy)benzenesulfinic acid

C9H9F3O5S — CID 91235090

IUPAC5-hydroxy-3-methoxy-4-methyl-2-(trifluoromethoxy)benzenesulfinic acid
SMILESCOc1c(C)c(O)cc(S(=O)O)c1OC(F)(F)F
InChIInChI=1S/C9H9F3O5S/c1-4-5(13)3-6(18(14)15)8(7(4)16-2)17-9(10,11)12/h3,13H,1-2H3,(H,14,15)
InChIKeyOMZVDLDULLCPJB-UHFFFAOYSA-N
MW286.23 g/mol
LogP2.19
Rot. Bonds3

About 5-hydroxy-3-methoxy-4-methyl-2-(trifluoromethoxy)benzenesulfinic acid

5-hydroxy-3-methoxy-4-methyl-2-(trifluoromethoxy)benzenesulfinic acid (PubChem CID 91235090) has the molecular formula C9H9F3O5S and a molecular weight of 286.23 g/mol. Its IUPAC name is 5-hydroxy-3-methoxy-4-methyl-2-(trifluoromethoxy)benzenesulfinic acid.

Molecular Properties

Compound Name5-hydroxy-3-methoxy-4-methyl-2-(trifluoromethoxy)benzenesulfinic acid
PubChem CID91235090
Molecular FormulaC9H9F3O5S
Molecular Weight286.23 g/mol
Exact Mass286.01
IUPAC Name5-hydroxy-3-methoxy-4-methyl-2-(trifluoromethoxy)benzenesulfinic acid
SMILESCOc1c(C)c(O)cc(S(=O)O)c1OC(F)(F)F
InChIInChI=1S/C9H9F3O5S/c1-4-5(13)3-6(18(14)15)8(7(4)16-2)17-9(10,11)12/h3,13H,1-2H3,(H,14,15)
InChIKeyOMZVDLDULLCPJB-UHFFFAOYSA-N
XLogP2.19
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.23
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-3-methoxy-4-methyl-2-(trifluoromethoxy)benzenesulfinic acid?
The IUPAC name of 5-hydroxy-3-methoxy-4-methyl-2-(trifluoromethoxy)benzenesulfinic acid (CID 91235090) is 5-hydroxy-3-methoxy-4-methyl-2-(trifluoromethoxy)benzenesulfinic acid.
What is the SMILES notation for 5-hydroxy-3-methoxy-4-methyl-2-(trifluoromethoxy)benzenesulfinic acid?
The canonical SMILES for 5-hydroxy-3-methoxy-4-methyl-2-(trifluoromethoxy)benzenesulfinic acid is COc1c(C)c(O)cc(S(=O)O)c1OC(F)(F)F.
What is the InChIKey of 5-hydroxy-3-methoxy-4-methyl-2-(trifluoromethoxy)benzenesulfinic acid?
The InChIKey is OMZVDLDULLCPJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3O5S/c1-4-5(13)3-6(18(14)15)8(7(4)16-2)17-9(10,11)12/h3,13H,1-2H3,(H,14,15).
What are the key properties of 5-hydroxy-3-methoxy-4-methyl-2-(trifluoromethoxy)benzenesulfinic acid?
5-hydroxy-3-methoxy-4-methyl-2-(trifluoromethoxy)benzenesulfinic acid has a molecular weight of 286.23 g/mol, XLogP of 2.19, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-3-methoxy-4-methyl-2-(trifluoromethoxy)benzenesulfinic acid is sourced from PubChem (CID 91235090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).