4-[2-(16-tert-butyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl)oxyacetyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate

C29H23F4O7S- — CID 176879883

IUPAC4-[2-(16-tert-butyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl)oxyacetyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate
SMILESCC(C)(C)C1C2c3ccccc3C(c3ccccc32)C1C(=O)OCC(=O)Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F
InChIInChI=1S/C29H24F4O7S/c1-29(2,3)21-19-15-10-6-4-8-13(15)18(14-9-5-7-11-16(14)19)20(21)28(35)39-12-17(34)40-26-22(30)24(32)27(41(36,37)38)25(33)23(26)31/h4-11,18-21H,12H2,1-3H3,(H,36,37,38)/p-1
InChIKeyOUFWLDYMVLEZBD-UHFFFAOYSA-M
MW591.56 g/mol
LogP5.17
Rot. Bonds5

About 4-[2-(16-tert-butyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl)oxyacetyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate

4-[2-(16-tert-butyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl)oxyacetyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate (PubChem CID 176879883) has the molecular formula C29H23F4O7S- and a molecular weight of 591.56 g/mol. Its IUPAC name is 4-[2-(16-tert-butyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl)oxyacetyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate.

Molecular Properties

Compound Name4-[2-(16-tert-butyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl)oxyacetyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate
PubChem CID176879883
Molecular FormulaC29H23F4O7S-
Molecular Weight591.56 g/mol
Exact Mass591.11
IUPAC Name4-[2-(16-tert-butyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl)oxyacetyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate
SMILESCC(C)(C)C1C2c3ccccc3C(c3ccccc32)C1C(=O)OCC(=O)Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F
InChIInChI=1S/C29H24F4O7S/c1-29(2,3)21-19-15-10-6-4-8-13(15)18(14-9-5-7-11-16(14)19)20(21)28(35)39-12-17(34)40-26-22(30)24(32)27(41(36,37)38)25(33)23(26)31/h4-11,18-21H,12H2,1-3H3,(H,36,37,38)/p-1
InChIKeyOUFWLDYMVLEZBD-UHFFFAOYSA-M
XLogP5.17
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.56
LogP ≤ 55.17
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 4-[2-(16-tert-butyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl)oxyacetyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate?
The IUPAC name of 4-[2-(16-tert-butyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl)oxyacetyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate (CID 176879883) is 4-[2-(16-tert-butyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl)oxyacetyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate.
What is the SMILES notation for 4-[2-(16-tert-butyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl)oxyacetyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate?
The canonical SMILES for 4-[2-(16-tert-butyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl)oxyacetyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate is CC(C)(C)C1C2c3ccccc3C(c3ccccc32)C1C(=O)OCC(=O)Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F.
What is the InChIKey of 4-[2-(16-tert-butyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl)oxyacetyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate?
The InChIKey is OUFWLDYMVLEZBD-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H24F4O7S/c1-29(2,3)21-19-15-10-6-4-8-13(15)18(14-9-5-7-11-16(14)19)20(21)28(35)39-12-17(34)40-26-22(30)24(32)27(41(36,37)38)25(33)23(26)31/h4-11,18-21H,12H2,1-3H3,(H,36,37,38)/p-1.
What are the key properties of 4-[2-(16-tert-butyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl)oxyacetyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate?
4-[2-(16-tert-butyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl)oxyacetyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate has a molecular weight of 591.56 g/mol, XLogP of 5.17, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(16-tert-butyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl)oxyacetyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate is sourced from PubChem (CID 176879883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).