4-[2,4-bis(6H-phenalen-2-yl)-6-(7H-phenalen-1-yl)benzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate

C52H29F4O5S- — CID 176604029

IUPAC4-[2,4-bis(6H-phenalen-2-yl)-6-(7H-phenalen-1-yl)benzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate
SMILESO=C(Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F)c1c(-c2cc3c4c(cccc4c2)CC=C3)cc(-c2cc3c4c(cccc4c2)CC=C3)cc1-c1ccc2cccc3c2c1C=CC3
InChIInChI=1S/C52H30F4O5S/c53-46-48(55)51(62(58,59)60)49(56)47(54)50(46)61-52(57)45-40(37-23-33-16-4-9-28-10-5-17-34(24-37)43(28)33)25-36(35-21-31-14-2-7-27-8-3-15-32(22-35)42(27)31)26-41(45)38-20-19-30-12-1-11-29-13-6-18-39(38)44(29)30/h1-7,9,11-12,14-26H,8,10,13H2,(H,58,59,60)/p-1
InChIKeyFRJLZLDPEBMKJK-UHFFFAOYSA-M
MW841.86 g/mol
LogP12.53
Rot. Bonds6

About 4-[2,4-bis(6H-phenalen-2-yl)-6-(7H-phenalen-1-yl)benzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate

4-[2,4-bis(6H-phenalen-2-yl)-6-(7H-phenalen-1-yl)benzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate (PubChem CID 176604029) has the molecular formula C52H29F4O5S- and a molecular weight of 841.86 g/mol. Its IUPAC name is 4-[2,4-bis(6H-phenalen-2-yl)-6-(7H-phenalen-1-yl)benzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate.

Molecular Properties

Compound Name4-[2,4-bis(6H-phenalen-2-yl)-6-(7H-phenalen-1-yl)benzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate
PubChem CID176604029
Molecular FormulaC52H29F4O5S-
Molecular Weight841.86 g/mol
Exact Mass841.17
IUPAC Name4-[2,4-bis(6H-phenalen-2-yl)-6-(7H-phenalen-1-yl)benzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate
SMILESO=C(Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F)c1c(-c2cc3c4c(cccc4c2)CC=C3)cc(-c2cc3c4c(cccc4c2)CC=C3)cc1-c1ccc2cccc3c2c1C=CC3
InChIInChI=1S/C52H30F4O5S/c53-46-48(55)51(62(58,59)60)49(56)47(54)50(46)61-52(57)45-40(37-23-33-16-4-9-28-10-5-17-34(24-37)43(28)33)25-36(35-21-31-14-2-7-27-8-3-15-32(22-35)42(27)31)26-41(45)38-20-19-30-12-1-11-29-13-6-18-39(38)44(29)30/h1-7,9,11-12,14-26H,8,10,13H2,(H,58,59,60)/p-1
InChIKeyFRJLZLDPEBMKJK-UHFFFAOYSA-M
XLogP12.53
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500841.86
LogP ≤ 512.53
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': '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 4-[2,4-bis(6H-phenalen-2-yl)-6-(7H-phenalen-1-yl)benzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate?
The IUPAC name of 4-[2,4-bis(6H-phenalen-2-yl)-6-(7H-phenalen-1-yl)benzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate (CID 176604029) is 4-[2,4-bis(6H-phenalen-2-yl)-6-(7H-phenalen-1-yl)benzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate.
What is the SMILES notation for 4-[2,4-bis(6H-phenalen-2-yl)-6-(7H-phenalen-1-yl)benzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate?
The canonical SMILES for 4-[2,4-bis(6H-phenalen-2-yl)-6-(7H-phenalen-1-yl)benzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate is O=C(Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F)c1c(-c2cc3c4c(cccc4c2)CC=C3)cc(-c2cc3c4c(cccc4c2)CC=C3)cc1-c1ccc2cccc3c2c1C=CC3.
What is the InChIKey of 4-[2,4-bis(6H-phenalen-2-yl)-6-(7H-phenalen-1-yl)benzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate?
The InChIKey is FRJLZLDPEBMKJK-UHFFFAOYSA-M. The full InChI is InChI=1S/C52H30F4O5S/c53-46-48(55)51(62(58,59)60)49(56)47(54)50(46)61-52(57)45-40(37-23-33-16-4-9-28-10-5-17-34(24-37)43(28)33)25-36(35-21-31-14-2-7-27-8-3-15-32(22-35)42(27)31)26-41(45)38-20-19-30-12-1-11-29-13-6-18-39(38)44(29)30/h1-7,9,11-12,14-26H,8,10,13H2,(H,58,59,60)/p-1.
What are the key properties of 4-[2,4-bis(6H-phenalen-2-yl)-6-(7H-phenalen-1-yl)benzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate?
4-[2,4-bis(6H-phenalen-2-yl)-6-(7H-phenalen-1-yl)benzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate has a molecular weight of 841.86 g/mol, XLogP of 12.53, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,4-bis(6H-phenalen-2-yl)-6-(7H-phenalen-1-yl)benzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate is sourced from PubChem (CID 176604029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).