3,4,5-trifluoro-2-methyl-6-(2,3,4-trifluoro-5-methyl-6-sulfobenzoyl)oxycarbonylbenzenesulfonic acid

C16H8F6O9S2 — CID 161278537

IUPAC3,4,5-trifluoro-2-methyl-6-(2,3,4-trifluoro-5-methyl-6-sulfobenzoyl)oxycarbonylbenzenesulfonic acid
SMILESCc1c(F)c(F)c(F)c(C(=O)OC(=O)c2c(F)c(F)c(F)c(C)c2S(=O)(=O)O)c1S(=O)(=O)O
InChIInChI=1S/C16H8F6O9S2/c1-3-7(17)11(21)9(19)5(13(3)32(25,26)27)15(23)31-16(24)6-10(20)12(22)8(18)4(2)14(6)33(28,29)30/h1-2H3,(H,25,26,27)(H,28,29,30)
InChIKeyVETMUYLFFGTZBX-UHFFFAOYSA-N
MW522.35 g/mol
LogP2.63
Rot. Bonds4

About 3,4,5-trifluoro-2-methyl-6-(2,3,4-trifluoro-5-methyl-6-sulfobenzoyl)oxycarbonylbenzenesulfonic acid

3,4,5-trifluoro-2-methyl-6-(2,3,4-trifluoro-5-methyl-6-sulfobenzoyl)oxycarbonylbenzenesulfonic acid (PubChem CID 161278537) has the molecular formula C16H8F6O9S2 and a molecular weight of 522.35 g/mol. Its IUPAC name is 3,4,5-trifluoro-2-methyl-6-(2,3,4-trifluoro-5-methyl-6-sulfobenzoyl)oxycarbonylbenzenesulfonic acid.

Molecular Properties

Compound Name3,4,5-trifluoro-2-methyl-6-(2,3,4-trifluoro-5-methyl-6-sulfobenzoyl)oxycarbonylbenzenesulfonic acid
PubChem CID161278537
Molecular FormulaC16H8F6O9S2
Molecular Weight522.35 g/mol
Exact Mass521.95
IUPAC Name3,4,5-trifluoro-2-methyl-6-(2,3,4-trifluoro-5-methyl-6-sulfobenzoyl)oxycarbonylbenzenesulfonic acid
SMILESCc1c(F)c(F)c(F)c(C(=O)OC(=O)c2c(F)c(F)c(F)c(C)c2S(=O)(=O)O)c1S(=O)(=O)O
InChIInChI=1S/C16H8F6O9S2/c1-3-7(17)11(21)9(19)5(13(3)32(25,26)27)15(23)31-16(24)6-10(20)12(22)8(18)4(2)14(6)33(28,29)30/h1-2H3,(H,25,26,27)(H,28,29,30)
InChIKeyVETMUYLFFGTZBX-UHFFFAOYSA-N
XLogP2.63
TPSA152.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.35
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2,3,4,5-tetrafluoro-6-methylsulfonylbenzoic acid
CID 169100072
5,6,7,8-tetrafluoro-4-(2,3,4-tricarboxy-5,6,7,8-tetrafluoronaphthalene-1-carbonyl)oxycarbonylnaphthalene-1,2,3-tricarboxylic acid
CID 87074087
2,3,4,5,6-pentafluorobenzenesulfonic acid;tantalum
CID 158411832
2,3,5-trifluoro-6-methyl-4-propan-2-yloxybenzenesulfonic acid
CID 170366954
formyl 2,3,4,5-tetrafluoro-6-methylbenzoate
CID 143563052
magnesium;hydride;2,3,4,5,6-pentafluorobenzenesulfonic acid
CID 174554834
2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentaiodobenzoyl)oxybenzenesulfonic acid
CID 153471684
acetic acid;but-2-yne-1,4-diol;2,3,4,5,6-pentafluorobenzenesulfonic acid
CID 87347585
2,3,4,5-tetrafluoro-6-(2,3,4,5-tetrafluoro-6-sulfophenoxy)benzenesulfonic acid
CID 142765455
methyl 2,3,5,6-tetrafluoro-4-methylbenzoate;2,3,5,6-tetrafluoro-4-methylbenzoic acid
CID 162059106
2-(2,3,4,5,6-pentafluorobenzoyl)oxyethanesulfonic acid
CID 129061781
3-acetyloxy-5-fluoro-2,4,6-triiodobenzenesulfonic acid
CID 177131684

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trifluoro-2-methyl-6-(2,3,4-trifluoro-5-methyl-6-sulfobenzoyl)oxycarbonylbenzenesulfonic acid?
The IUPAC name of 3,4,5-trifluoro-2-methyl-6-(2,3,4-trifluoro-5-methyl-6-sulfobenzoyl)oxycarbonylbenzenesulfonic acid (CID 161278537) is 3,4,5-trifluoro-2-methyl-6-(2,3,4-trifluoro-5-methyl-6-sulfobenzoyl)oxycarbonylbenzenesulfonic acid.
What is the SMILES notation for 3,4,5-trifluoro-2-methyl-6-(2,3,4-trifluoro-5-methyl-6-sulfobenzoyl)oxycarbonylbenzenesulfonic acid?
The canonical SMILES for 3,4,5-trifluoro-2-methyl-6-(2,3,4-trifluoro-5-methyl-6-sulfobenzoyl)oxycarbonylbenzenesulfonic acid is Cc1c(F)c(F)c(F)c(C(=O)OC(=O)c2c(F)c(F)c(F)c(C)c2S(=O)(=O)O)c1S(=O)(=O)O.
What is the InChIKey of 3,4,5-trifluoro-2-methyl-6-(2,3,4-trifluoro-5-methyl-6-sulfobenzoyl)oxycarbonylbenzenesulfonic acid?
The InChIKey is VETMUYLFFGTZBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8F6O9S2/c1-3-7(17)11(21)9(19)5(13(3)32(25,26)27)15(23)31-16(24)6-10(20)12(22)8(18)4(2)14(6)33(28,29)30/h1-2H3,(H,25,26,27)(H,28,29,30).
What are the key properties of 3,4,5-trifluoro-2-methyl-6-(2,3,4-trifluoro-5-methyl-6-sulfobenzoyl)oxycarbonylbenzenesulfonic acid?
3,4,5-trifluoro-2-methyl-6-(2,3,4-trifluoro-5-methyl-6-sulfobenzoyl)oxycarbonylbenzenesulfonic acid has a molecular weight of 522.35 g/mol, XLogP of 2.63, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trifluoro-2-methyl-6-(2,3,4-trifluoro-5-methyl-6-sulfobenzoyl)oxycarbonylbenzenesulfonic acid is sourced from PubChem (CID 161278537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).