2,3,5,6-tetrafluoro-4-[5-(2,4,6-tricyclohexylbenzoyl)oxy-7-thiabicyclo[2.2.1]heptane-2-carbonyl]oxybenzenesulfonate

C38H43F4O7S2- — CID 176604493

About 2,3,5,6-tetrafluoro-4-[5-(2,4,6-tricyclohexylbenzoyl)oxy-7-thiabicyclo[2.2.1]heptane-2-carbonyl]oxybenzenesulfonate

2,3,5,6-tetrafluoro-4-[5-(2,4,6-tricyclohexylbenzoyl)oxy-7-thiabicyclo[2.2.1]heptane-2-carbonyl]oxybenzenesulfonate (PubChem CID 176604493) has the molecular formula C38H43F4O7S2- and a molecular weight of 751.88 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-[5-(2,4,6-tricyclohexylbenzoyl)oxy-7-thiabicyclo[2.2.1]heptane-2-carbonyl]oxybenzenesulfonate.

Molecular Properties

• Compound Name: 2,3,5,6-tetrafluoro-4-[5-(2,4,6-tricyclohexylbenzoyl)oxy-7-thiabicyclo[2.2.1]heptane-2-carbonyl]oxybenzenesulfonate
• PubChem CID: 176604493
• Molecular Formula: C38H43F4O7S2-
• Molecular Weight: 751.88 g/mol
• Exact Mass: 751.24
• IUPAC Name: 2,3,5,6-tetrafluoro-4-[5-(2,4,6-tricyclohexylbenzoyl)oxy-7-thiabicyclo[2.2.1]heptane-2-carbonyl]oxybenzenesulfonate
• SMILES: O=C(OC1CC2SC1CC2C(=O)Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F)c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1
• InChI: InChI=1S/C38H44F4O7S2/c39-31-33(41)36(51(45,46)47)34(42)32(40)35(31)49-37(43)26-18-29-27(19-28(26)50-29)48-38(44)30-24(21-12-6-2-7-13-21)16-23(20-10-4-1-5-11-20)17-25(30)22-14-8-3-9-15-22/h16-17,20-22,26-29H,1-15,18-19H2,(H,45,46,47)/p-1
• InChIKey: BRANNHOONAGPHZ-UHFFFAOYSA-M
• XLogP: 9.32
• TPSA: 109.80 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.88
LogP ≤ 5	9.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrafluoro-4-[5-(2,4,6-tricyclohexylbenzoyl)oxy-7-thiabicyclo[2.2.1]heptane-2-carbonyl]oxybenzenesulfonate?

The IUPAC name of 2,3,5,6-tetrafluoro-4-[5-(2,4,6-tricyclohexylbenzoyl)oxy-7-thiabicyclo[2.2.1]heptane-2-carbonyl]oxybenzenesulfonate (CID 176604493) is 2,3,5,6-tetrafluoro-4-[5-(2,4,6-tricyclohexylbenzoyl)oxy-7-thiabicyclo[2.2.1]heptane-2-carbonyl]oxybenzenesulfonate.

What is the SMILES notation for 2,3,5,6-tetrafluoro-4-[5-(2,4,6-tricyclohexylbenzoyl)oxy-7-thiabicyclo[2.2.1]heptane-2-carbonyl]oxybenzenesulfonate?

The canonical SMILES for 2,3,5,6-tetrafluoro-4-[5-(2,4,6-tricyclohexylbenzoyl)oxy-7-thiabicyclo[2.2.1]heptane-2-carbonyl]oxybenzenesulfonate is O=C(OC1CC2SC1CC2C(=O)Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F)c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.

What is the InChIKey of 2,3,5,6-tetrafluoro-4-[5-(2,4,6-tricyclohexylbenzoyl)oxy-7-thiabicyclo[2.2.1]heptane-2-carbonyl]oxybenzenesulfonate?

The InChIKey is BRANNHOONAGPHZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C38H44F4O7S2/c39-31-33(41)36(51(45,46)47)34(42)32(40)35(31)49-37(43)26-18-29-27(19-28(26)50-29)48-38(44)30-24(21-12-6-2-7-13-21)16-23(20-10-4-1-5-11-20)17-25(30)22-14-8-3-9-15-22/h16-17,20-22,26-29H,1-15,18-19H2,(H,45,46,47)/p-1.

What are the key properties of 2,3,5,6-tetrafluoro-4-[5-(2,4,6-tricyclohexylbenzoyl)oxy-7-thiabicyclo[2.2.1]heptane-2-carbonyl]oxybenzenesulfonate?

2,3,5,6-tetrafluoro-4-[5-(2,4,6-tricyclohexylbenzoyl)oxy-7-thiabicyclo[2.2.1]heptane-2-carbonyl]oxybenzenesulfonate has a molecular weight of 751.88 g/mol, XLogP of 9.32, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,5,6-tetrafluoro-4-[5-(2,4,6-tricyclohexylbenzoyl)oxy-7-thiabicyclo[2.2.1]heptane-2-carbonyl]oxybenzenesulfonate is sourced from PubChem (CID 176604493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).