4-hydroxy-2-(trifluoromethyl)benzoic acid;methyl 4-hydroxy-2-(trifluoromethyl)benzoate;methyl 2-(trifluoromethyl)-4-(trifluoromethylsulfonyloxy)benzoate

C27H18F12O11S — CID 158621391

IUPAC4-hydroxy-2-(trifluoromethyl)benzoic acid;methyl 4-hydroxy-2-(trifluoromethyl)benzoate;methyl 2-(trifluoromethyl)-4-(trifluoromethylsulfonyloxy)benzoate
SMILESCOC(=O)c1ccc(O)cc1C(F)(F)F.COC(=O)c1ccc(OS(=O)(=O)C(F)(F)F)cc1C(F)(F)F.O=C(O)c1ccc(O)cc1C(F)(F)F
InChIInChI=1S/C10H6F6O5S.C9H7F3O3.C8H5F3O3/c1-20-8(17)6-3-2-5(4-7(6)9(11,12)13)21-22(18,19)10(14,15)16;1-15-8(14)6-3-2-5(13)4-7(6)9(10,11)12;9-8(10,11)6-3-4(12)1-2-5(6)7(13)14/h2-4H,1H3;2-4,13H,1H3;1-3,12H,(H,13,14)
InChIKeyHYASEUXHTZPTFU-UHFFFAOYSA-N
MW778.47 g/mol
LogP7.03
Rot. Bonds5

About 4-hydroxy-2-(trifluoromethyl)benzoic acid;methyl 4-hydroxy-2-(trifluoromethyl)benzoate;methyl 2-(trifluoromethyl)-4-(trifluoromethylsulfonyloxy)benzoate

4-hydroxy-2-(trifluoromethyl)benzoic acid;methyl 4-hydroxy-2-(trifluoromethyl)benzoate;methyl 2-(trifluoromethyl)-4-(trifluoromethylsulfonyloxy)benzoate (PubChem CID 158621391) has the molecular formula C27H18F12O11S and a molecular weight of 778.47 g/mol. Its IUPAC name is 4-hydroxy-2-(trifluoromethyl)benzoic acid;methyl 4-hydroxy-2-(trifluoromethyl)benzoate;methyl 2-(trifluoromethyl)-4-(trifluoromethylsulfonyloxy)benzoate.

Molecular Properties

Compound Name4-hydroxy-2-(trifluoromethyl)benzoic acid;methyl 4-hydroxy-2-(trifluoromethyl)benzoate;methyl 2-(trifluoromethyl)-4-(trifluoromethylsulfonyloxy)benzoate
PubChem CID158621391
Molecular FormulaC27H18F12O11S
Molecular Weight778.47 g/mol
Exact Mass778.04
IUPAC Name4-hydroxy-2-(trifluoromethyl)benzoic acid;methyl 4-hydroxy-2-(trifluoromethyl)benzoate;methyl 2-(trifluoromethyl)-4-(trifluoromethylsulfonyloxy)benzoate
SMILESCOC(=O)c1ccc(O)cc1C(F)(F)F.COC(=O)c1ccc(OS(=O)(=O)C(F)(F)F)cc1C(F)(F)F.O=C(O)c1ccc(O)cc1C(F)(F)F
InChIInChI=1S/C10H6F6O5S.C9H7F3O3.C8H5F3O3/c1-20-8(17)6-3-2-5(4-7(6)9(11,12)13)21-22(18,19)10(14,15)16;1-15-8(14)6-3-2-5(13)4-7(6)9(10,11)12;9-8(10,11)6-3-4(12)1-2-5(6)7(13)14/h2-4H,1H3;2-4,13H,1H3;1-3,12H,(H,13,14)
InChIKeyHYASEUXHTZPTFU-UHFFFAOYSA-N
XLogP7.03
TPSA173.73 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.47
LogP ≤ 57.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

4-(trifluoromethylsulfonyloxy)phthalic acid
CID 87855598
4-(2-methoxyethoxy)-2-(trifluoromethyl)benzoic acid
CID 62701897
methyl 4-hydroxy-2-(1-hydroxy-1-phenoxyethyl)benzoate
CID 141200863
4-(4-methoxyphenyl)-2-(trifluoromethyl)benzoic acid
CID 107333222
methyl 4-anilino-2-(trifluoromethyl)benzoate
CID 165389025
benzyl 4-hydroxy-2-(trifluoromethyl)benzoate
CID 66761869
methyl 4-[[(2S)-oxiran-2-yl]methoxy]-2-(trifluoromethyl)benzoate
CID 118002356
methyl 2-hydroxy-4-sulfooxybenzoate
CID 102439908
methyl 4-phenylmethoxy-2-(trifluoromethylsulfonyloxy)benzoate
CID 10739136
4-(methoxymethyl)-2-(trifluoromethyl)benzoic acid
CID 117220672
methyl 4-hydroxy-2,6-bis(trifluoromethyl)benzoate
CID 134639096
methyl 2-(trifluoromethyl)benzoate
CID 2775578

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-(trifluoromethyl)benzoic acid;methyl 4-hydroxy-2-(trifluoromethyl)benzoate;methyl 2-(trifluoromethyl)-4-(trifluoromethylsulfonyloxy)benzoate?
The IUPAC name of 4-hydroxy-2-(trifluoromethyl)benzoic acid;methyl 4-hydroxy-2-(trifluoromethyl)benzoate;methyl 2-(trifluoromethyl)-4-(trifluoromethylsulfonyloxy)benzoate (CID 158621391) is 4-hydroxy-2-(trifluoromethyl)benzoic acid;methyl 4-hydroxy-2-(trifluoromethyl)benzoate;methyl 2-(trifluoromethyl)-4-(trifluoromethylsulfonyloxy)benzoate.
What is the SMILES notation for 4-hydroxy-2-(trifluoromethyl)benzoic acid;methyl 4-hydroxy-2-(trifluoromethyl)benzoate;methyl 2-(trifluoromethyl)-4-(trifluoromethylsulfonyloxy)benzoate?
The canonical SMILES for 4-hydroxy-2-(trifluoromethyl)benzoic acid;methyl 4-hydroxy-2-(trifluoromethyl)benzoate;methyl 2-(trifluoromethyl)-4-(trifluoromethylsulfonyloxy)benzoate is COC(=O)c1ccc(O)cc1C(F)(F)F.COC(=O)c1ccc(OS(=O)(=O)C(F)(F)F)cc1C(F)(F)F.O=C(O)c1ccc(O)cc1C(F)(F)F.
What is the InChIKey of 4-hydroxy-2-(trifluoromethyl)benzoic acid;methyl 4-hydroxy-2-(trifluoromethyl)benzoate;methyl 2-(trifluoromethyl)-4-(trifluoromethylsulfonyloxy)benzoate?
The InChIKey is HYASEUXHTZPTFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F6O5S.C9H7F3O3.C8H5F3O3/c1-20-8(17)6-3-2-5(4-7(6)9(11,12)13)21-22(18,19)10(14,15)16;1-15-8(14)6-3-2-5(13)4-7(6)9(10,11)12;9-8(10,11)6-3-4(12)1-2-5(6)7(13)14/h2-4H,1H3;2-4,13H,1H3;1-3,12H,(H,13,14).
What are the key properties of 4-hydroxy-2-(trifluoromethyl)benzoic acid;methyl 4-hydroxy-2-(trifluoromethyl)benzoate;methyl 2-(trifluoromethyl)-4-(trifluoromethylsulfonyloxy)benzoate?
4-hydroxy-2-(trifluoromethyl)benzoic acid;methyl 4-hydroxy-2-(trifluoromethyl)benzoate;methyl 2-(trifluoromethyl)-4-(trifluoromethylsulfonyloxy)benzoate has a molecular weight of 778.47 g/mol, XLogP of 7.03, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-(trifluoromethyl)benzoic acid;methyl 4-hydroxy-2-(trifluoromethyl)benzoate;methyl 2-(trifluoromethyl)-4-(trifluoromethylsulfonyloxy)benzoate is sourced from PubChem (CID 158621391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).