2,3,5,6-tetrafluoro-4-[3-(2,4,6-tricyclohexylbenzoyl)oxyadamantane-1-carbonyl]oxybenzenesulfonate

C42H49F4O7S- — CID 176605279

IUPAC2,3,5,6-tetrafluoro-4-[3-(2,4,6-tricyclohexylbenzoyl)oxyadamantane-1-carbonyl]oxybenzenesulfonate
SMILESO=C(OC12CC3CC(C1)CC(C(=O)Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F)(C3)C2)c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1
InChIInChI=1S/C42H50F4O7S/c43-33-35(45)38(54(49,50)51)36(46)34(44)37(33)52-40(48)41-19-24-16-25(20-41)22-42(21-24,23-41)53-39(47)32-30(27-12-6-2-7-13-27)17-29(26-10-4-1-5-11-26)18-31(32)28-14-8-3-9-15-28/h17-18,24-28H,1-16,19-23H2,(H,49,50,51)/p-1
InChIKeyVWSXVSNIXSDFSG-UHFFFAOYSA-M
MW773.91 g/mol
LogP10.39
Rot. Bonds8

About 2,3,5,6-tetrafluoro-4-[3-(2,4,6-tricyclohexylbenzoyl)oxyadamantane-1-carbonyl]oxybenzenesulfonate

2,3,5,6-tetrafluoro-4-[3-(2,4,6-tricyclohexylbenzoyl)oxyadamantane-1-carbonyl]oxybenzenesulfonate (PubChem CID 176605279) has the molecular formula C42H49F4O7S- and a molecular weight of 773.91 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-[3-(2,4,6-tricyclohexylbenzoyl)oxyadamantane-1-carbonyl]oxybenzenesulfonate.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-4-[3-(2,4,6-tricyclohexylbenzoyl)oxyadamantane-1-carbonyl]oxybenzenesulfonate
PubChem CID176605279
Molecular FormulaC42H49F4O7S-
Molecular Weight773.91 g/mol
Exact Mass773.31
IUPAC Name2,3,5,6-tetrafluoro-4-[3-(2,4,6-tricyclohexylbenzoyl)oxyadamantane-1-carbonyl]oxybenzenesulfonate
SMILESO=C(OC12CC3CC(C1)CC(C(=O)Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F)(C3)C2)c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1
InChIInChI=1S/C42H50F4O7S/c43-33-35(45)38(54(49,50)51)36(46)34(44)37(33)52-40(48)41-19-24-16-25(20-41)22-42(21-24,23-41)53-39(47)32-30(27-12-6-2-7-13-27)17-29(26-10-4-1-5-11-26)18-31(32)28-14-8-3-9-15-28/h17-18,24-28H,1-16,19-23H2,(H,49,50,51)/p-1
InChIKeyVWSXVSNIXSDFSG-UHFFFAOYSA-M
XLogP10.39
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.91
LogP ≤ 510.39
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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Related Compounds

4-(4-Butan-2-ylbenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate
CID 58364160
2,3,5,6-Tetrafluoro-4-[4-methyl-2,6-di(propan-2-yl)benzoyl]oxybenzenesulfonic acid
CID 89752644
4-[2,4-Dicyclohexyl-6-[2-(3-ethyl-2-methylpentan-3-yl)oxy-2-oxoethyl]phenoxy]-2,3,5,6-tetrafluorobenzenesulfonic acid
CID 118688950
2,3,5,6-Tetrafluoro-4-[4-methyl-2,6-di(propan-2-yl)benzoyl]oxybenzenesulfonate
CID 140660530
4-[2,4-Dicyclohexyl-6-[2-(3-ethyl-2-methylpentan-3-yl)oxy-2-oxoethyl]phenoxy]-2,3,5,6-tetrafluorobenzenesulfonate
CID 140699215
2,3,5,6-Tetrafluoro-4-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxybenzenesulfonic acid
CID 149422444
4-[3-(2-Carboxy-3,4,5,6-tetraiodobenzoyl)oxyadamantane-1-carbonyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate
CID 153471594
2,3,5,6-Tetrafluoro-4-[5-(2,3,5-triiodobenzoyl)oxyadamantane-2-carbonyl]oxybenzenesulfonate
CID 153471657
2,3,5,6-Tetrafluoro-4-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxybenzenesulfonate
CID 153471671
2,3,5,6-Tetrafluoro-4-[3-(2,4,6-triiodophenoxy)carbonylnaphthalene-2-carbonyl]oxybenzenesulfonate
CID 176596707
2,3,5,6-Tetrafluoro-4-[3-(2,4,6-tribromobenzoyl)oxyadamantane-1-carbonyl]oxybenzenesulfonate
CID 176596837
2,3,5,6-Tetrafluoro-4-(2,4,6-trinaphthalen-1-ylbenzoyl)oxybenzenesulfonate
CID 176602932

Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrafluoro-4-[3-(2,4,6-tricyclohexylbenzoyl)oxyadamantane-1-carbonyl]oxybenzenesulfonate?
The IUPAC name of 2,3,5,6-tetrafluoro-4-[3-(2,4,6-tricyclohexylbenzoyl)oxyadamantane-1-carbonyl]oxybenzenesulfonate (CID 176605279) is 2,3,5,6-tetrafluoro-4-[3-(2,4,6-tricyclohexylbenzoyl)oxyadamantane-1-carbonyl]oxybenzenesulfonate.
What is the SMILES notation for 2,3,5,6-tetrafluoro-4-[3-(2,4,6-tricyclohexylbenzoyl)oxyadamantane-1-carbonyl]oxybenzenesulfonate?
The canonical SMILES for 2,3,5,6-tetrafluoro-4-[3-(2,4,6-tricyclohexylbenzoyl)oxyadamantane-1-carbonyl]oxybenzenesulfonate is O=C(OC12CC3CC(C1)CC(C(=O)Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F)(C3)C2)c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.
What is the InChIKey of 2,3,5,6-tetrafluoro-4-[3-(2,4,6-tricyclohexylbenzoyl)oxyadamantane-1-carbonyl]oxybenzenesulfonate?
The InChIKey is VWSXVSNIXSDFSG-UHFFFAOYSA-M. The full InChI is InChI=1S/C42H50F4O7S/c43-33-35(45)38(54(49,50)51)36(46)34(44)37(33)52-40(48)41-19-24-16-25(20-41)22-42(21-24,23-41)53-39(47)32-30(27-12-6-2-7-13-27)17-29(26-10-4-1-5-11-26)18-31(32)28-14-8-3-9-15-28/h17-18,24-28H,1-16,19-23H2,(H,49,50,51)/p-1.
What are the key properties of 2,3,5,6-tetrafluoro-4-[3-(2,4,6-tricyclohexylbenzoyl)oxyadamantane-1-carbonyl]oxybenzenesulfonate?
2,3,5,6-tetrafluoro-4-[3-(2,4,6-tricyclohexylbenzoyl)oxyadamantane-1-carbonyl]oxybenzenesulfonate has a molecular weight of 773.91 g/mol, XLogP of 10.39, 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-[3-(2,4,6-tricyclohexylbenzoyl)oxyadamantane-1-carbonyl]oxybenzenesulfonate is sourced from PubChem (CID 176605279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).