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

C33H19F4O6S- — CID 176879545

About 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

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 (PubChem CID 176879545) has the molecular formula C33H19F4O6S- and a molecular weight of 619.57 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 176879545
• Molecular Formula: C33H19F4O6S-
• Molecular Weight: 619.57 g/mol
• Exact Mass: 619.08
• IUPAC Name: 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
• SMILES: O=C(Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F)C1C2c3ccccc3C(c3ccccc32)C1c1ccc2ccccc2c1O
• InChI: InChI=1S/C33H20F4O6S/c34-26-28(36)32(44(40,41)42)29(37)27(35)31(26)43-33(39)25-23-19-11-5-3-9-17(19)22(18-10-4-6-12-20(18)23)24(25)21-14-13-15-7-1-2-8-16(15)30(21)38/h1-14,22-25,38H,(H,40,41,42)/p-1
• InChIKey: FFOMDVNWNTYSHB-UHFFFAOYSA-M
• XLogP: 6.60
• TPSA: 103.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.57
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is O=C(Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F)C1C2c3ccccc3C(c3ccccc32)C1c1ccc2ccccc2c1O.

What is the InChIKey of 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?

The InChIKey is FFOMDVNWNTYSHB-UHFFFAOYSA-M. The full InChI is InChI=1S/C33H20F4O6S/c34-26-28(36)32(44(40,41)42)29(37)27(35)31(26)43-33(39)25-23-19-11-5-3-9-17(19)22(18-10-4-6-12-20(18)23)24(25)21-14-13-15-7-1-2-8-16(15)30(21)38/h1-14,22-25,38H,(H,40,41,42)/p-1.

What are the key properties of 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?

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 has a molecular weight of 619.57 g/mol, XLogP of 6.60, 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-[16-(1-hydroxynaphthalen-2-yl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]oxybenzenesulfonate is sourced from PubChem (CID 176879545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).