2,3,5,6-tetrafluoro-4-(2-phenanthren-2-yl-6-phenanthren-3-yl-4-phenanthren-9-ylphenyl)sulfonyloxybenzenesulfonate

C54H29F4O6S2- — CID 176603604

IUPAC2,3,5,6-tetrafluoro-4-(2-phenanthren-2-yl-6-phenanthren-3-yl-4-phenanthren-9-ylphenyl)sulfonyloxybenzenesulfonate
SMILESO=S(=O)([O-])c1c(F)c(F)c(OS(=O)(=O)c2c(-c3ccc4c(ccc5ccccc54)c3)cc(-c3cc4ccccc4c4ccccc34)cc2-c2ccc3ccc4ccccc4c3c2)c(F)c1F
InChIInChI=1S/C54H30F4O6S2/c55-48-50(57)54(65(59,60)61)51(58)49(56)52(48)64-66(62,63)53-46(35-23-24-41-34(25-35)21-19-30-9-1-4-12-38(30)41)28-37(45-26-33-11-3-6-14-40(33)42-15-7-8-16-43(42)45)29-47(53)36-22-20-32-18-17-31-10-2-5-13-39(31)44(32)27-36/h1-29H,(H,59,60,61)/p-1
InChIKeyANKGKZNVFGCFTN-UHFFFAOYSA-M
MW913.95 g/mol
LogP13.84
Rot. Bonds7

About 2,3,5,6-tetrafluoro-4-(2-phenanthren-2-yl-6-phenanthren-3-yl-4-phenanthren-9-ylphenyl)sulfonyloxybenzenesulfonate

2,3,5,6-tetrafluoro-4-(2-phenanthren-2-yl-6-phenanthren-3-yl-4-phenanthren-9-ylphenyl)sulfonyloxybenzenesulfonate (PubChem CID 176603604) has the molecular formula C54H29F4O6S2- and a molecular weight of 913.95 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-(2-phenanthren-2-yl-6-phenanthren-3-yl-4-phenanthren-9-ylphenyl)sulfonyloxybenzenesulfonate.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-4-(2-phenanthren-2-yl-6-phenanthren-3-yl-4-phenanthren-9-ylphenyl)sulfonyloxybenzenesulfonate
PubChem CID176603604
Molecular FormulaC54H29F4O6S2-
Molecular Weight913.95 g/mol
Exact Mass913.13
IUPAC Name2,3,5,6-tetrafluoro-4-(2-phenanthren-2-yl-6-phenanthren-3-yl-4-phenanthren-9-ylphenyl)sulfonyloxybenzenesulfonate
SMILESO=S(=O)([O-])c1c(F)c(F)c(OS(=O)(=O)c2c(-c3ccc4c(ccc5ccccc54)c3)cc(-c3cc4ccccc4c4ccccc34)cc2-c2ccc3ccc4ccccc4c3c2)c(F)c1F
InChIInChI=1S/C54H30F4O6S2/c55-48-50(57)54(65(59,60)61)51(58)49(56)52(48)64-66(62,63)53-46(35-23-24-41-34(25-35)21-19-30-9-1-4-12-38(30)41)28-37(45-26-33-11-3-6-14-40(33)42-15-7-8-16-43(42)45)29-47(53)36-22-20-32-18-17-31-10-2-5-13-39(31)44(32)27-36/h1-29H,(H,59,60,61)/p-1
InChIKeyANKGKZNVFGCFTN-UHFFFAOYSA-M
XLogP13.84
TPSA100.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500913.95
LogP ≤ 513.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrafluoro-4-(2-phenanthren-2-yl-6-phenanthren-3-yl-4-phenanthren-9-ylphenyl)sulfonyloxybenzenesulfonate?
The IUPAC name of 2,3,5,6-tetrafluoro-4-(2-phenanthren-2-yl-6-phenanthren-3-yl-4-phenanthren-9-ylphenyl)sulfonyloxybenzenesulfonate (CID 176603604) is 2,3,5,6-tetrafluoro-4-(2-phenanthren-2-yl-6-phenanthren-3-yl-4-phenanthren-9-ylphenyl)sulfonyloxybenzenesulfonate.
What is the SMILES notation for 2,3,5,6-tetrafluoro-4-(2-phenanthren-2-yl-6-phenanthren-3-yl-4-phenanthren-9-ylphenyl)sulfonyloxybenzenesulfonate?
The canonical SMILES for 2,3,5,6-tetrafluoro-4-(2-phenanthren-2-yl-6-phenanthren-3-yl-4-phenanthren-9-ylphenyl)sulfonyloxybenzenesulfonate is O=S(=O)([O-])c1c(F)c(F)c(OS(=O)(=O)c2c(-c3ccc4c(ccc5ccccc54)c3)cc(-c3cc4ccccc4c4ccccc34)cc2-c2ccc3ccc4ccccc4c3c2)c(F)c1F.
What is the InChIKey of 2,3,5,6-tetrafluoro-4-(2-phenanthren-2-yl-6-phenanthren-3-yl-4-phenanthren-9-ylphenyl)sulfonyloxybenzenesulfonate?
The InChIKey is ANKGKZNVFGCFTN-UHFFFAOYSA-M. The full InChI is InChI=1S/C54H30F4O6S2/c55-48-50(57)54(65(59,60)61)51(58)49(56)52(48)64-66(62,63)53-46(35-23-24-41-34(25-35)21-19-30-9-1-4-12-38(30)41)28-37(45-26-33-11-3-6-14-40(33)42-15-7-8-16-43(42)45)29-47(53)36-22-20-32-18-17-31-10-2-5-13-39(31)44(32)27-36/h1-29H,(H,59,60,61)/p-1.
What are the key properties of 2,3,5,6-tetrafluoro-4-(2-phenanthren-2-yl-6-phenanthren-3-yl-4-phenanthren-9-ylphenyl)sulfonyloxybenzenesulfonate?
2,3,5,6-tetrafluoro-4-(2-phenanthren-2-yl-6-phenanthren-3-yl-4-phenanthren-9-ylphenyl)sulfonyloxybenzenesulfonate has a molecular weight of 913.95 g/mol, XLogP of 13.84, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetrafluoro-4-(2-phenanthren-2-yl-6-phenanthren-3-yl-4-phenanthren-9-ylphenyl)sulfonyloxybenzenesulfonate is sourced from PubChem (CID 176603604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).