2,3,5,6-tetrafluoro-4-(2-phenanthren-2-yl-6-phenanthren-3-yl-4-phenanthren-9-ylbenzoyl)oxybenzenesulfonate

C55H29F4O5S- — CID 176603386

IUPAC2,3,5,6-tetrafluoro-4-(2-phenanthren-2-yl-6-phenanthren-3-yl-4-phenanthren-9-ylbenzoyl)oxybenzenesulfonate
SMILESO=C(Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F)c1c(-c2ccc3c(ccc4ccccc43)c2)cc(-c2cc3ccccc3c3ccccc23)cc1-c1ccc2ccc3ccccc3c2c1
InChIInChI=1S/C55H30F4O5S/c56-49-51(58)54(65(61,62)63)52(59)50(57)53(49)64-55(60)48-46(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(48)36-22-20-32-18-17-31-10-2-5-13-39(31)44(32)27-36/h1-29H,(H,61,62,63)/p-1
InChIKeySTNZWMHOWCUCBF-UHFFFAOYSA-M
MW877.89 g/mol
LogP14.29
Rot. Bonds6

About 2,3,5,6-tetrafluoro-4-(2-phenanthren-2-yl-6-phenanthren-3-yl-4-phenanthren-9-ylbenzoyl)oxybenzenesulfonate

2,3,5,6-tetrafluoro-4-(2-phenanthren-2-yl-6-phenanthren-3-yl-4-phenanthren-9-ylbenzoyl)oxybenzenesulfonate (PubChem CID 176603386) has the molecular formula C55H29F4O5S- and a molecular weight of 877.89 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-(2-phenanthren-2-yl-6-phenanthren-3-yl-4-phenanthren-9-ylbenzoyl)oxybenzenesulfonate.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-4-(2-phenanthren-2-yl-6-phenanthren-3-yl-4-phenanthren-9-ylbenzoyl)oxybenzenesulfonate
PubChem CID176603386
Molecular FormulaC55H29F4O5S-
Molecular Weight877.89 g/mol
Exact Mass877.17
IUPAC Name2,3,5,6-tetrafluoro-4-(2-phenanthren-2-yl-6-phenanthren-3-yl-4-phenanthren-9-ylbenzoyl)oxybenzenesulfonate
SMILESO=C(Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F)c1c(-c2ccc3c(ccc4ccccc43)c2)cc(-c2cc3ccccc3c3ccccc23)cc1-c1ccc2ccc3ccccc3c2c1
InChIInChI=1S/C55H30F4O5S/c56-49-51(58)54(65(61,62)63)52(59)50(57)53(49)64-55(60)48-46(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(48)36-22-20-32-18-17-31-10-2-5-13-39(31)44(32)27-36/h1-29H,(H,61,62,63)/p-1
InChIKeySTNZWMHOWCUCBF-UHFFFAOYSA-M
XLogP14.29
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500877.89
LogP ≤ 514.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Phenyl 1,4-bis[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate
CID 102173481
Phenyl 1-(2-phenoxycarbonylnaphthalen-1-yl)naphthalene-2-carboxylate
CID 101908998
2,6-Naphthalenedicarboxylic acid, bis(pentafluorophenyl) ester
CID 10940575
[4-(Pentafluoro-lambda6-sulfanyl)phenyl] 2,6-difluoro-4-[4-(4-heptylphenyl)phenyl]benzoate
CID 45279925
Pentafluorophenyl 4-(pyren-1-yl)butanoate
CID 53783576
4-(4-Butan-2-ylbenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate
CID 58364160
4-(4-Butan-2-ylbenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonic acid
CID 58364161
[4-[7-Fluoro-6-methyl-5-(trifluoromethyl)naphthalen-2-yl]phenyl] 2,4,6-trimethylbenzoate
CID 58756033
4-[4-[5-[4-[4-[4-[1,1,1,3,3,3-Hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]phenoxy]benzenesulfonic acid
CID 58795305
[4-(5,7-Difluoro-6-methylnaphthalen-2-yl)-3,5-difluorophenyl] 2,4,6-trimethylbenzoate
CID 59787652
(3,5-Difluoro-4-methylphenyl) 1,3-difluoro-6-(2,4,6-trimethylphenyl)naphthalene-2-carboxylate
CID 59787675
[4-(4,5,7-Trifluoro-6-methylnaphthalen-2-yl)phenyl] 2,4,6-trimethylbenzoate
CID 59787686

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-ylbenzoyl)oxybenzenesulfonate?
The IUPAC name of 2,3,5,6-tetrafluoro-4-(2-phenanthren-2-yl-6-phenanthren-3-yl-4-phenanthren-9-ylbenzoyl)oxybenzenesulfonate (CID 176603386) is 2,3,5,6-tetrafluoro-4-(2-phenanthren-2-yl-6-phenanthren-3-yl-4-phenanthren-9-ylbenzoyl)oxybenzenesulfonate.
What is the SMILES notation for 2,3,5,6-tetrafluoro-4-(2-phenanthren-2-yl-6-phenanthren-3-yl-4-phenanthren-9-ylbenzoyl)oxybenzenesulfonate?
The canonical SMILES for 2,3,5,6-tetrafluoro-4-(2-phenanthren-2-yl-6-phenanthren-3-yl-4-phenanthren-9-ylbenzoyl)oxybenzenesulfonate is O=C(Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F)c1c(-c2ccc3c(ccc4ccccc43)c2)cc(-c2cc3ccccc3c3ccccc23)cc1-c1ccc2ccc3ccccc3c2c1.
What is the InChIKey of 2,3,5,6-tetrafluoro-4-(2-phenanthren-2-yl-6-phenanthren-3-yl-4-phenanthren-9-ylbenzoyl)oxybenzenesulfonate?
The InChIKey is STNZWMHOWCUCBF-UHFFFAOYSA-M. The full InChI is InChI=1S/C55H30F4O5S/c56-49-51(58)54(65(61,62)63)52(59)50(57)53(49)64-55(60)48-46(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(48)36-22-20-32-18-17-31-10-2-5-13-39(31)44(32)27-36/h1-29H,(H,61,62,63)/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-ylbenzoyl)oxybenzenesulfonate?
2,3,5,6-tetrafluoro-4-(2-phenanthren-2-yl-6-phenanthren-3-yl-4-phenanthren-9-ylbenzoyl)oxybenzenesulfonate has a molecular weight of 877.89 g/mol, XLogP of 14.29, 6 rotatable bonds, 0 hydrogen bond donors, and 5 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-ylbenzoyl)oxybenzenesulfonate is sourced from PubChem (CID 176603386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).