2,3,5,6-tetrafluoro-4-[5-oxo-4-propan-2-yl-2-(2,4,6-tricyclohexylbenzoyl)oxy-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonic acid

C43H51F4NO8S — CID 176604553

IUPAC2,3,5,6-tetrafluoro-4-[5-oxo-4-propan-2-yl-2-(2,4,6-tricyclohexylbenzoyl)oxy-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonic acid
SMILESCC(C)N1C(=O)C2C3CC(C(OC(=O)c4c(C5CCCCC5)cc(C5CCCCC5)cc4C4CCCCC4)C31)C2C(=O)Oc1c(F)c(F)c(S(=O)(=O)O)c(F)c1F
InChIInChI=1S/C43H51F4NO8S/c1-21(2)48-37-28-20-29(32(31(28)41(48)49)43(51)56-39-33(44)35(46)40(57(52,53)54)36(47)34(39)45)38(37)55-42(50)30-26(23-14-8-4-9-15-23)18-25(22-12-6-3-7-13-22)19-27(30)24-16-10-5-11-17-24/h18-19,21-24,28-29,31-32,37-38H,3-17,20H2,1-2H3,(H,52,53,54)
InChIKeyVSDFUGSNOHXAIF-UHFFFAOYSA-N
MW817.94 g/mol
LogP9.27
Rot. Bonds9

About 2,3,5,6-tetrafluoro-4-[5-oxo-4-propan-2-yl-2-(2,4,6-tricyclohexylbenzoyl)oxy-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonic acid

2,3,5,6-tetrafluoro-4-[5-oxo-4-propan-2-yl-2-(2,4,6-tricyclohexylbenzoyl)oxy-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonic acid (PubChem CID 176604553) has the molecular formula C43H51F4NO8S and a molecular weight of 817.94 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-[5-oxo-4-propan-2-yl-2-(2,4,6-tricyclohexylbenzoyl)oxy-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonic acid.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-4-[5-oxo-4-propan-2-yl-2-(2,4,6-tricyclohexylbenzoyl)oxy-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonic acid
PubChem CID176604553
Molecular FormulaC43H51F4NO8S
Molecular Weight817.94 g/mol
Exact Mass817.33
IUPAC Name2,3,5,6-tetrafluoro-4-[5-oxo-4-propan-2-yl-2-(2,4,6-tricyclohexylbenzoyl)oxy-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonic acid
SMILESCC(C)N1C(=O)C2C3CC(C(OC(=O)c4c(C5CCCCC5)cc(C5CCCCC5)cc4C4CCCCC4)C31)C2C(=O)Oc1c(F)c(F)c(S(=O)(=O)O)c(F)c1F
InChIInChI=1S/C43H51F4NO8S/c1-21(2)48-37-28-20-29(32(31(28)41(48)49)43(51)56-39-33(44)35(46)40(57(52,53)54)36(47)34(39)45)38(37)55-42(50)30-26(23-14-8-4-9-15-23)18-25(22-12-6-3-7-13-22)19-27(30)24-16-10-5-11-17-24/h18-19,21-24,28-29,31-32,37-38H,3-17,20H2,1-2H3,(H,52,53,54)
InChIKeyVSDFUGSNOHXAIF-UHFFFAOYSA-N
XLogP9.27
TPSA127.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.94
LogP ≤ 59.27
H-Bond Donors ≤ 51
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'}

Analyze 2,3,5,6-tetrafluoro-4-[5-oxo-4-propan-2-yl-2-(2,4,6-tricyclohexylbenzoyl)oxy-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonic acid with MolForge

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Related Compounds

2,3,5,6-tetrafluoro-4-[5-oxo-4-propan-2-yl-2-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonic acid
CID 176879305
2,3,5,6-tetrafluoro-4-(2,4,6-tricyclopropylbenzoyl)oxybenzenesulfonic acid
CID 176604931
4-(2-acetyloxy-5-oxo-4-propan-2-yl-8-thia-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-2,3,5,6-tetrafluorobenzenesulfonic acid
CID 177105528
2-[2-(cyclooctanecarbonyloxy)-5-oxo-4-propan-2-yl-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonic acid
CID 153488149
4-[5-oxo-4-propan-2-yl-2-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxynaphthalene-1-sulfonic acid
CID 176879463
2,3,5,6-tetrafluoro-4-(2,4,6-tricyclopropylphenoxy)benzenesulfonic acid
CID 176604292
4-(3-cyclononylbenzoyl)-2,3,5,6-tetrafluorobenzenesulfonic acid
CID 148947887
2,3-difluoro-4-(2,4,6-tricyclohexylphenyl)sulfonyloxy-5,6,7,8-tetrahydronaphthalene-1-sulfonic acid
CID 176605048
1,1-difluoro-2-[2-(2-methylpropanoyloxy)-5-oxo-4-propan-2-yl-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;rutherfordium
CID 153488253
2,3,5,6-tetrafluoro-4-[5-oxo-2-(2,4,6-tricyclohexylphenyl)sulfonyloxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate
CID 176603049
5-methyl-2-propan-2-yl-4-(2,4,6-tricyclohexylbenzoyl)oxybenzenesulfonic acid
CID 130261073
5-methyl-4-[5-oxo-4-propan-2-yl-2-(2,3,5-triiodobenzoyl)oxy-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2-propan-2-ylbenzenesulfonate
CID 170531296

Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrafluoro-4-[5-oxo-4-propan-2-yl-2-(2,4,6-tricyclohexylbenzoyl)oxy-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonic acid?
The IUPAC name of 2,3,5,6-tetrafluoro-4-[5-oxo-4-propan-2-yl-2-(2,4,6-tricyclohexylbenzoyl)oxy-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonic acid (CID 176604553) is 2,3,5,6-tetrafluoro-4-[5-oxo-4-propan-2-yl-2-(2,4,6-tricyclohexylbenzoyl)oxy-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonic acid.
What is the SMILES notation for 2,3,5,6-tetrafluoro-4-[5-oxo-4-propan-2-yl-2-(2,4,6-tricyclohexylbenzoyl)oxy-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonic acid?
The canonical SMILES for 2,3,5,6-tetrafluoro-4-[5-oxo-4-propan-2-yl-2-(2,4,6-tricyclohexylbenzoyl)oxy-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonic acid is CC(C)N1C(=O)C2C3CC(C(OC(=O)c4c(C5CCCCC5)cc(C5CCCCC5)cc4C4CCCCC4)C31)C2C(=O)Oc1c(F)c(F)c(S(=O)(=O)O)c(F)c1F.
What is the InChIKey of 2,3,5,6-tetrafluoro-4-[5-oxo-4-propan-2-yl-2-(2,4,6-tricyclohexylbenzoyl)oxy-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonic acid?
The InChIKey is VSDFUGSNOHXAIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H51F4NO8S/c1-21(2)48-37-28-20-29(32(31(28)41(48)49)43(51)56-39-33(44)35(46)40(57(52,53)54)36(47)34(39)45)38(37)55-42(50)30-26(23-14-8-4-9-15-23)18-25(22-12-6-3-7-13-22)19-27(30)24-16-10-5-11-17-24/h18-19,21-24,28-29,31-32,37-38H,3-17,20H2,1-2H3,(H,52,53,54).
What are the key properties of 2,3,5,6-tetrafluoro-4-[5-oxo-4-propan-2-yl-2-(2,4,6-tricyclohexylbenzoyl)oxy-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonic acid?
2,3,5,6-tetrafluoro-4-[5-oxo-4-propan-2-yl-2-(2,4,6-tricyclohexylbenzoyl)oxy-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonic acid has a molecular weight of 817.94 g/mol, XLogP of 9.27, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetrafluoro-4-[5-oxo-4-propan-2-yl-2-(2,4,6-tricyclohexylbenzoyl)oxy-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonic acid is sourced from PubChem (CID 176604553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).