2,3,5,6-tetrafluoro-4-[15-(hydroxymethyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]oxybenzenesulfonate

C24H15F4O6S- — CID 176879590

IUPAC2,3,5,6-tetrafluoro-4-[15-(hydroxymethyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]oxybenzenesulfonate
SMILESO=C(Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F)C1(CO)CC2c3ccccc3C1c1ccccc12
InChIInChI=1S/C24H16F4O6S/c25-17-19(27)22(35(31,32)33)20(28)18(26)21(17)34-23(30)24(10-29)9-15-11-5-1-3-7-13(11)16(24)14-8-4-2-6-12(14)15/h1-8,15-16,29H,9-10H2,(H,31,32,33)/p-1
InChIKeyNJGBBGIGZCTCFX-UHFFFAOYSA-M
MW507.44 g/mol
LogP3.71
Rot. Bonds4

About 2,3,5,6-tetrafluoro-4-[15-(hydroxymethyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]oxybenzenesulfonate

2,3,5,6-tetrafluoro-4-[15-(hydroxymethyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]oxybenzenesulfonate (PubChem CID 176879590) has the molecular formula C24H15F4O6S- and a molecular weight of 507.44 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-[15-(hydroxymethyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]oxybenzenesulfonate.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-4-[15-(hydroxymethyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]oxybenzenesulfonate
PubChem CID176879590
Molecular FormulaC24H15F4O6S-
Molecular Weight507.44 g/mol
Exact Mass507.05
IUPAC Name2,3,5,6-tetrafluoro-4-[15-(hydroxymethyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]oxybenzenesulfonate
SMILESO=C(Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F)C1(CO)CC2c3ccccc3C1c1ccccc12
InChIInChI=1S/C24H16F4O6S/c25-17-19(27)22(35(31,32)33)20(28)18(26)21(17)34-23(30)24(10-29)9-15-11-5-1-3-7-13(11)16(24)14-8-4-2-6-12(14)15/h1-8,15-16,29H,9-10H2,(H,31,32,33)/p-1
InChIKeyNJGBBGIGZCTCFX-UHFFFAOYSA-M
XLogP3.71
TPSA103.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.44
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[15-(hydroxymethyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]oxybenzenesulfonate with MolForge

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Related Compounds

3,3,3-trifluoro-2-(15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonate
CID 176634931
2,3,5,6-tetrafluoro-4-[16-(1-hydroxynaphthalen-2-yl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]oxybenzenesulfonate
CID 176879545
sodium 4-acetyloxy-2,3,5,6-tetrafluorobenzenesulfonate
CID 89287891
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
15-aminotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid
CID 102209928
ethyl 15-(2,2,2-trifluoroacetyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate
CID 15530344
(15S)-15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl chloride
CID 102060619
15-acetamidotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid
CID 59654389
dipropan-2-yl tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15,15-dicarboxylate
CID 14173409
4-(4-butan-2-ylbenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate
CID 58364160
1,1-difluoro-2-oxo-2-[[15-(trifluoromethyl)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methoxy]ethanesulfonic acid
CID 166909157
2-diazo-2-dimethoxyphosphoryl-1-(15-propyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethanone
CID 102354020

Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrafluoro-4-[15-(hydroxymethyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]oxybenzenesulfonate?
The IUPAC name of 2,3,5,6-tetrafluoro-4-[15-(hydroxymethyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]oxybenzenesulfonate (CID 176879590) is 2,3,5,6-tetrafluoro-4-[15-(hydroxymethyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]oxybenzenesulfonate.
What is the SMILES notation for 2,3,5,6-tetrafluoro-4-[15-(hydroxymethyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]oxybenzenesulfonate?
The canonical SMILES for 2,3,5,6-tetrafluoro-4-[15-(hydroxymethyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]oxybenzenesulfonate is O=C(Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F)C1(CO)CC2c3ccccc3C1c1ccccc12.
What is the InChIKey of 2,3,5,6-tetrafluoro-4-[15-(hydroxymethyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]oxybenzenesulfonate?
The InChIKey is NJGBBGIGZCTCFX-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H16F4O6S/c25-17-19(27)22(35(31,32)33)20(28)18(26)21(17)34-23(30)24(10-29)9-15-11-5-1-3-7-13(11)16(24)14-8-4-2-6-12(14)15/h1-8,15-16,29H,9-10H2,(H,31,32,33)/p-1.
What are the key properties of 2,3,5,6-tetrafluoro-4-[15-(hydroxymethyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]oxybenzenesulfonate?
2,3,5,6-tetrafluoro-4-[15-(hydroxymethyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]oxybenzenesulfonate has a molecular weight of 507.44 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetrafluoro-4-[15-(hydroxymethyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]oxybenzenesulfonate is sourced from PubChem (CID 176879590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).