2-(methoxymethyl)-6-(trifluoromethyl)benzenesulfonic acid

C9H9F3O4S — CID 22910414

IUPAC2-(methoxymethyl)-6-(trifluoromethyl)benzenesulfonic acid
SMILESCOCc1cccc(C(F)(F)F)c1S(=O)(=O)O
InChIInChI=1S/C9H9F3O4S/c1-16-5-6-3-2-4-7(9(10,11)12)8(6)17(13,14)15/h2-4H,5H2,1H3,(H,13,14,15)
InChIKeySCQLXZRPZVOVLO-UHFFFAOYSA-N
MW270.23 g/mol
LogP2.10
Rot. Bonds3

About 2-(methoxymethyl)-6-(trifluoromethyl)benzenesulfonic acid

2-(methoxymethyl)-6-(trifluoromethyl)benzenesulfonic acid (PubChem CID 22910414) has the molecular formula C9H9F3O4S and a molecular weight of 270.23 g/mol. Its IUPAC name is 2-(methoxymethyl)-6-(trifluoromethyl)benzenesulfonic acid.

Molecular Properties

Compound Name2-(methoxymethyl)-6-(trifluoromethyl)benzenesulfonic acid
PubChem CID22910414
Molecular FormulaC9H9F3O4S
Molecular Weight270.23 g/mol
Exact Mass270.02
IUPAC Name2-(methoxymethyl)-6-(trifluoromethyl)benzenesulfonic acid
SMILESCOCc1cccc(C(F)(F)F)c1S(=O)(=O)O
InChIInChI=1S/C9H9F3O4S/c1-16-5-6-3-2-4-7(9(10,11)12)8(6)17(13,14)15/h2-4H,5H2,1H3,(H,13,14,15)
InChIKeySCQLXZRPZVOVLO-UHFFFAOYSA-N
XLogP2.10
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.23
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(methoxymethyl)-6-(trifluoromethyl)benzenesulfonic acid?
The IUPAC name of 2-(methoxymethyl)-6-(trifluoromethyl)benzenesulfonic acid (CID 22910414) is 2-(methoxymethyl)-6-(trifluoromethyl)benzenesulfonic acid.
What is the SMILES notation for 2-(methoxymethyl)-6-(trifluoromethyl)benzenesulfonic acid?
The canonical SMILES for 2-(methoxymethyl)-6-(trifluoromethyl)benzenesulfonic acid is COCc1cccc(C(F)(F)F)c1S(=O)(=O)O.
What is the InChIKey of 2-(methoxymethyl)-6-(trifluoromethyl)benzenesulfonic acid?
The InChIKey is SCQLXZRPZVOVLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3O4S/c1-16-5-6-3-2-4-7(9(10,11)12)8(6)17(13,14)15/h2-4H,5H2,1H3,(H,13,14,15).
What are the key properties of 2-(methoxymethyl)-6-(trifluoromethyl)benzenesulfonic acid?
2-(methoxymethyl)-6-(trifluoromethyl)benzenesulfonic acid has a molecular weight of 270.23 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methoxymethyl)-6-(trifluoromethyl)benzenesulfonic acid is sourced from PubChem (CID 22910414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).