5-hydroxy-3-methoxy-4-methyl-2-(trifluoromethoxy)benzenesulfinate

C9H8F3O5S- — CID 91235089

IUPAC5-hydroxy-3-methoxy-4-methyl-2-(trifluoromethoxy)benzenesulfinate
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)/p-1
InChIKeyOMZVDLDULLCPJB-UHFFFAOYSA-M
MW285.22 g/mol
LogP1.85
Rot. Bonds3

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

5-hydroxy-3-methoxy-4-methyl-2-(trifluoromethoxy)benzenesulfinate (PubChem CID 91235089) has the molecular formula C9H8F3O5S- and a molecular weight of 285.22 g/mol. Its IUPAC name is 5-hydroxy-3-methoxy-4-methyl-2-(trifluoromethoxy)benzenesulfinate.

Molecular Properties

Compound Name5-hydroxy-3-methoxy-4-methyl-2-(trifluoromethoxy)benzenesulfinate
PubChem CID91235089
Molecular FormulaC9H8F3O5S-
Molecular Weight285.22 g/mol
Exact Mass285.01
IUPAC Name5-hydroxy-3-methoxy-4-methyl-2-(trifluoromethoxy)benzenesulfinate
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)/p-1
InChIKeyOMZVDLDULLCPJB-UHFFFAOYSA-M
XLogP1.85
TPSA78.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.22
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)benzenesulfinate?
The IUPAC name of 5-hydroxy-3-methoxy-4-methyl-2-(trifluoromethoxy)benzenesulfinate (CID 91235089) is 5-hydroxy-3-methoxy-4-methyl-2-(trifluoromethoxy)benzenesulfinate.
What is the SMILES notation for 5-hydroxy-3-methoxy-4-methyl-2-(trifluoromethoxy)benzenesulfinate?
The canonical SMILES for 5-hydroxy-3-methoxy-4-methyl-2-(trifluoromethoxy)benzenesulfinate 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)benzenesulfinate?
The InChIKey is OMZVDLDULLCPJB-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 5-hydroxy-3-methoxy-4-methyl-2-(trifluoromethoxy)benzenesulfinate?
5-hydroxy-3-methoxy-4-methyl-2-(trifluoromethoxy)benzenesulfinate has a molecular weight of 285.22 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-3-methoxy-4-methyl-2-(trifluoromethoxy)benzenesulfinate is sourced from PubChem (CID 91235089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).