2-[2-sulfo-5-(trifluoromethyl)benzoyl]oxycarbonyl-4-(trifluoromethyl)benzenesulfonic acid

C16H8F6O9S2 — CID 87128634

IUPAC2-[2-sulfo-5-(trifluoromethyl)benzoyl]oxycarbonyl-4-(trifluoromethyl)benzenesulfonic acid
SMILESO=C(OC(=O)c1cc(C(F)(F)F)ccc1S(=O)(=O)O)c1cc(C(F)(F)F)ccc1S(=O)(=O)O
InChIInChI=1S/C16H8F6O9S2/c17-15(18,19)7-1-3-11(32(25,26)27)9(5-7)13(23)31-14(24)10-6-8(16(20,21)22)2-4-12(10)33(28,29)30/h1-6H,(H,25,26,27)(H,28,29,30)
InChIKeyAMSFSBVADULWMN-UHFFFAOYSA-N
MW522.35 g/mol
LogP3.21
Rot. Bonds4

About 2-[2-sulfo-5-(trifluoromethyl)benzoyl]oxycarbonyl-4-(trifluoromethyl)benzenesulfonic acid

2-[2-sulfo-5-(trifluoromethyl)benzoyl]oxycarbonyl-4-(trifluoromethyl)benzenesulfonic acid (PubChem CID 87128634) has the molecular formula C16H8F6O9S2 and a molecular weight of 522.35 g/mol. Its IUPAC name is 2-[2-sulfo-5-(trifluoromethyl)benzoyl]oxycarbonyl-4-(trifluoromethyl)benzenesulfonic acid.

Molecular Properties

Compound Name2-[2-sulfo-5-(trifluoromethyl)benzoyl]oxycarbonyl-4-(trifluoromethyl)benzenesulfonic acid
PubChem CID87128634
Molecular FormulaC16H8F6O9S2
Molecular Weight522.35 g/mol
Exact Mass521.95
IUPAC Name2-[2-sulfo-5-(trifluoromethyl)benzoyl]oxycarbonyl-4-(trifluoromethyl)benzenesulfonic acid
SMILESO=C(OC(=O)c1cc(C(F)(F)F)ccc1S(=O)(=O)O)c1cc(C(F)(F)F)ccc1S(=O)(=O)O
InChIInChI=1S/C16H8F6O9S2/c17-15(18,19)7-1-3-11(32(25,26)27)9(5-7)13(23)31-14(24)10-6-8(16(20,21)22)2-4-12(10)33(28,29)30/h1-6H,(H,25,26,27)(H,28,29,30)
InChIKeyAMSFSBVADULWMN-UHFFFAOYSA-N
XLogP3.21
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 ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-sulfo-5-(trifluoromethyl)benzoyl]oxycarbonyl-4-(trifluoromethyl)benzenesulfonic acid?
The IUPAC name of 2-[2-sulfo-5-(trifluoromethyl)benzoyl]oxycarbonyl-4-(trifluoromethyl)benzenesulfonic acid (CID 87128634) is 2-[2-sulfo-5-(trifluoromethyl)benzoyl]oxycarbonyl-4-(trifluoromethyl)benzenesulfonic acid.
What is the SMILES notation for 2-[2-sulfo-5-(trifluoromethyl)benzoyl]oxycarbonyl-4-(trifluoromethyl)benzenesulfonic acid?
The canonical SMILES for 2-[2-sulfo-5-(trifluoromethyl)benzoyl]oxycarbonyl-4-(trifluoromethyl)benzenesulfonic acid is O=C(OC(=O)c1cc(C(F)(F)F)ccc1S(=O)(=O)O)c1cc(C(F)(F)F)ccc1S(=O)(=O)O.
What is the InChIKey of 2-[2-sulfo-5-(trifluoromethyl)benzoyl]oxycarbonyl-4-(trifluoromethyl)benzenesulfonic acid?
The InChIKey is AMSFSBVADULWMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8F6O9S2/c17-15(18,19)7-1-3-11(32(25,26)27)9(5-7)13(23)31-14(24)10-6-8(16(20,21)22)2-4-12(10)33(28,29)30/h1-6H,(H,25,26,27)(H,28,29,30).
What are the key properties of 2-[2-sulfo-5-(trifluoromethyl)benzoyl]oxycarbonyl-4-(trifluoromethyl)benzenesulfonic acid?
2-[2-sulfo-5-(trifluoromethyl)benzoyl]oxycarbonyl-4-(trifluoromethyl)benzenesulfonic acid has a molecular weight of 522.35 g/mol, XLogP of 3.21, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-sulfo-5-(trifluoromethyl)benzoyl]oxycarbonyl-4-(trifluoromethyl)benzenesulfonic acid is sourced from PubChem (CID 87128634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).