2,3,5,6-tetrafluoro-4-[4-(2,4,6-tricyclohexylbenzoyl)oxycyclohexanecarbonyl]oxybenzenesulfonate

C38H45F4O7S- — CID 176604165

IUPAC2,3,5,6-tetrafluoro-4-[4-(2,4,6-tricyclohexylbenzoyl)oxycyclohexanecarbonyl]oxybenzenesulfonate
SMILESO=C(OC1CCC(C(=O)Oc2c(F)c(F)c(S(=O)(=O)[O-])c(F)c2F)CC1)c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1
InChIInChI=1S/C38H46F4O7S/c39-31-33(41)36(50(45,46)47)34(42)32(40)35(31)49-37(43)25-16-18-27(19-17-25)48-38(44)30-28(23-12-6-2-7-13-23)20-26(22-10-4-1-5-11-22)21-29(30)24-14-8-3-9-15-24/h20-25,27H,1-19H2,(H,45,46,47)/p-1
InChIKeyGYJGUOZGTJUKOF-UHFFFAOYSA-M
MW721.83 g/mol
LogP9.61
Rot. Bonds8

About 2,3,5,6-tetrafluoro-4-[4-(2,4,6-tricyclohexylbenzoyl)oxycyclohexanecarbonyl]oxybenzenesulfonate

2,3,5,6-tetrafluoro-4-[4-(2,4,6-tricyclohexylbenzoyl)oxycyclohexanecarbonyl]oxybenzenesulfonate (PubChem CID 176604165) has the molecular formula C38H45F4O7S- and a molecular weight of 721.83 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-[4-(2,4,6-tricyclohexylbenzoyl)oxycyclohexanecarbonyl]oxybenzenesulfonate.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-4-[4-(2,4,6-tricyclohexylbenzoyl)oxycyclohexanecarbonyl]oxybenzenesulfonate
PubChem CID176604165
Molecular FormulaC38H45F4O7S-
Molecular Weight721.83 g/mol
Exact Mass721.28
IUPAC Name2,3,5,6-tetrafluoro-4-[4-(2,4,6-tricyclohexylbenzoyl)oxycyclohexanecarbonyl]oxybenzenesulfonate
SMILESO=C(OC1CCC(C(=O)Oc2c(F)c(F)c(S(=O)(=O)[O-])c(F)c2F)CC1)c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1
InChIInChI=1S/C38H46F4O7S/c39-31-33(41)36(50(45,46)47)34(42)32(40)35(31)49-37(43)25-16-18-27(19-17-25)48-38(44)30-28(23-12-6-2-7-13-23)20-26(22-10-4-1-5-11-22)21-29(30)24-14-8-3-9-15-24/h20-25,27H,1-19H2,(H,45,46,47)/p-1
InChIKeyGYJGUOZGTJUKOF-UHFFFAOYSA-M
XLogP9.61
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.83
LogP ≤ 59.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrafluoro-4-[4-(2,4,6-tricyclohexylbenzoyl)oxycyclohexanecarbonyl]oxybenzenesulfonate?
The IUPAC name of 2,3,5,6-tetrafluoro-4-[4-(2,4,6-tricyclohexylbenzoyl)oxycyclohexanecarbonyl]oxybenzenesulfonate (CID 176604165) is 2,3,5,6-tetrafluoro-4-[4-(2,4,6-tricyclohexylbenzoyl)oxycyclohexanecarbonyl]oxybenzenesulfonate.
What is the SMILES notation for 2,3,5,6-tetrafluoro-4-[4-(2,4,6-tricyclohexylbenzoyl)oxycyclohexanecarbonyl]oxybenzenesulfonate?
The canonical SMILES for 2,3,5,6-tetrafluoro-4-[4-(2,4,6-tricyclohexylbenzoyl)oxycyclohexanecarbonyl]oxybenzenesulfonate is O=C(OC1CCC(C(=O)Oc2c(F)c(F)c(S(=O)(=O)[O-])c(F)c2F)CC1)c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.
What is the InChIKey of 2,3,5,6-tetrafluoro-4-[4-(2,4,6-tricyclohexylbenzoyl)oxycyclohexanecarbonyl]oxybenzenesulfonate?
The InChIKey is GYJGUOZGTJUKOF-UHFFFAOYSA-M. The full InChI is InChI=1S/C38H46F4O7S/c39-31-33(41)36(50(45,46)47)34(42)32(40)35(31)49-37(43)25-16-18-27(19-17-25)48-38(44)30-28(23-12-6-2-7-13-23)20-26(22-10-4-1-5-11-22)21-29(30)24-14-8-3-9-15-24/h20-25,27H,1-19H2,(H,45,46,47)/p-1.
What are the key properties of 2,3,5,6-tetrafluoro-4-[4-(2,4,6-tricyclohexylbenzoyl)oxycyclohexanecarbonyl]oxybenzenesulfonate?
2,3,5,6-tetrafluoro-4-[4-(2,4,6-tricyclohexylbenzoyl)oxycyclohexanecarbonyl]oxybenzenesulfonate has a molecular weight of 721.83 g/mol, XLogP of 9.61, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetrafluoro-4-[4-(2,4,6-tricyclohexylbenzoyl)oxycyclohexanecarbonyl]oxybenzenesulfonate is sourced from PubChem (CID 176604165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).