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

C35H29F4NO8S — CID 176879305

IUPAC2,3,5,6-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
SMILESCC(C)N1C(=O)C2C3CC(C(OC(=O)C4CC5c6ccccc6C4c4ccccc45)C31)C2C(=O)Oc1c(F)c(F)c(S(=O)(=O)O)c(F)c1F
InChIInChI=1S/C35H29F4NO8S/c1-13(2)40-29-19-12-20(24(23(19)33(40)41)35(43)48-31-25(36)27(38)32(49(44,45)46)28(39)26(31)37)30(29)47-34(42)21-11-18-14-7-3-5-9-16(14)22(21)17-10-6-4-8-15(17)18/h3-10,13,18-24,29-30H,11-12H2,1-2H3,(H,44,45,46)
InChIKeyYSMOMLXEUHXCMH-UHFFFAOYSA-N
MW699.68 g/mol
LogP5.11
Rot. Bonds6

About 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

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 (PubChem CID 176879305) has the molecular formula C35H29F4NO8S and a molecular weight of 699.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2,3,5,6-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
PubChem CID176879305
Molecular FormulaC35H29F4NO8S
Molecular Weight699.68 g/mol
Exact Mass699.16
IUPAC Name2,3,5,6-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
SMILESCC(C)N1C(=O)C2C3CC(C(OC(=O)C4CC5c6ccccc6C4c4ccccc45)C31)C2C(=O)Oc1c(F)c(F)c(S(=O)(=O)O)c(F)c1F
InChIInChI=1S/C35H29F4NO8S/c1-13(2)40-29-19-12-20(24(23(19)33(40)41)35(43)48-31-25(36)27(38)32(49(44,45)46)28(39)26(31)37)30(29)47-34(42)21-11-18-14-7-3-5-9-16(14)22(21)17-10-6-4-8-15(17)18/h3-10,13,18-24,29-30H,11-12H2,1-2H3,(H,44,45,46)
InChIKeyYSMOMLXEUHXCMH-UHFFFAOYSA-N
XLogP5.11
TPSA127.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.68
LogP ≤ 55.11
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-(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)N1C(=O)C2C3CC(C(OC(=O)C4CC5c6ccccc6C4c4ccccc45)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-(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?
The InChIKey is YSMOMLXEUHXCMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29F4NO8S/c1-13(2)40-29-19-12-20(24(23(19)33(40)41)35(43)48-31-25(36)27(38)32(49(44,45)46)28(39)26(31)37)30(29)47-34(42)21-11-18-14-7-3-5-9-16(14)22(21)17-10-6-4-8-15(17)18/h3-10,13,18-24,29-30H,11-12H2,1-2H3,(H,44,45,46).
What are the key properties of 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?
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 has a molecular weight of 699.68 g/mol, XLogP of 5.11, 6 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-(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 is sourced from PubChem (CID 176879305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).