2,3,5,6-tetrafluoro-4-[2-(6H-phenalen-2-yl)-6-(7H-phenalen-1-yl)benzoyl]oxybenzenesulfonate

C39H21F4O5S- — CID 176604933

IUPAC2,3,5,6-tetrafluoro-4-[2-(6H-phenalen-2-yl)-6-(7H-phenalen-1-yl)benzoyl]oxybenzenesulfonate
SMILESO=C(Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F)c1c(-c2cc3c4c(cccc4c2)CC=C3)cccc1-c1ccc2cccc3c2c1C=CC3
InChIInChI=1S/C39H22F4O5S/c40-33-35(42)38(49(45,46)47)36(43)34(41)37(33)48-39(44)32-26(25-18-23-11-2-6-20-7-3-12-24(19-25)30(20)23)13-5-15-29(32)27-17-16-22-9-1-8-21-10-4-14-28(27)31(21)22/h1-6,8-9,11-19H,7,10H2,(H,45,46,47)/p-1
InChIKeyMVRARPGOKVPDMB-UHFFFAOYSA-M
MW677.65 g/mol
LogP9.15
Rot. Bonds5

About 2,3,5,6-tetrafluoro-4-[2-(6H-phenalen-2-yl)-6-(7H-phenalen-1-yl)benzoyl]oxybenzenesulfonate

2,3,5,6-tetrafluoro-4-[2-(6H-phenalen-2-yl)-6-(7H-phenalen-1-yl)benzoyl]oxybenzenesulfonate (PubChem CID 176604933) has the molecular formula C39H21F4O5S- and a molecular weight of 677.65 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-[2-(6H-phenalen-2-yl)-6-(7H-phenalen-1-yl)benzoyl]oxybenzenesulfonate.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-4-[2-(6H-phenalen-2-yl)-6-(7H-phenalen-1-yl)benzoyl]oxybenzenesulfonate
PubChem CID176604933
Molecular FormulaC39H21F4O5S-
Molecular Weight677.65 g/mol
Exact Mass677.11
IUPAC Name2,3,5,6-tetrafluoro-4-[2-(6H-phenalen-2-yl)-6-(7H-phenalen-1-yl)benzoyl]oxybenzenesulfonate
SMILESO=C(Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F)c1c(-c2cc3c4c(cccc4c2)CC=C3)cccc1-c1ccc2cccc3c2c1C=CC3
InChIInChI=1S/C39H22F4O5S/c40-33-35(42)38(49(45,46)47)36(43)34(41)37(33)48-39(44)32-26(25-18-23-11-2-6-20-7-3-12-24(19-25)30(20)23)13-5-15-29(32)27-17-16-22-9-1-8-21-10-4-14-28(27)31(21)22/h1-6,8-9,11-19H,7,10H2,(H,45,46,47)/p-1
InChIKeyMVRARPGOKVPDMB-UHFFFAOYSA-M
XLogP9.15
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.65
LogP ≤ 59.15
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 2,3,5,6-tetrafluoro-4-[2-(6H-phenalen-2-yl)-6-(7H-phenalen-1-yl)benzoyl]oxybenzenesulfonate?
The IUPAC name of 2,3,5,6-tetrafluoro-4-[2-(6H-phenalen-2-yl)-6-(7H-phenalen-1-yl)benzoyl]oxybenzenesulfonate (CID 176604933) is 2,3,5,6-tetrafluoro-4-[2-(6H-phenalen-2-yl)-6-(7H-phenalen-1-yl)benzoyl]oxybenzenesulfonate.
What is the SMILES notation for 2,3,5,6-tetrafluoro-4-[2-(6H-phenalen-2-yl)-6-(7H-phenalen-1-yl)benzoyl]oxybenzenesulfonate?
The canonical SMILES for 2,3,5,6-tetrafluoro-4-[2-(6H-phenalen-2-yl)-6-(7H-phenalen-1-yl)benzoyl]oxybenzenesulfonate is O=C(Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F)c1c(-c2cc3c4c(cccc4c2)CC=C3)cccc1-c1ccc2cccc3c2c1C=CC3.
What is the InChIKey of 2,3,5,6-tetrafluoro-4-[2-(6H-phenalen-2-yl)-6-(7H-phenalen-1-yl)benzoyl]oxybenzenesulfonate?
The InChIKey is MVRARPGOKVPDMB-UHFFFAOYSA-M. The full InChI is InChI=1S/C39H22F4O5S/c40-33-35(42)38(49(45,46)47)36(43)34(41)37(33)48-39(44)32-26(25-18-23-11-2-6-20-7-3-12-24(19-25)30(20)23)13-5-15-29(32)27-17-16-22-9-1-8-21-10-4-14-28(27)31(21)22/h1-6,8-9,11-19H,7,10H2,(H,45,46,47)/p-1.
What are the key properties of 2,3,5,6-tetrafluoro-4-[2-(6H-phenalen-2-yl)-6-(7H-phenalen-1-yl)benzoyl]oxybenzenesulfonate?
2,3,5,6-tetrafluoro-4-[2-(6H-phenalen-2-yl)-6-(7H-phenalen-1-yl)benzoyl]oxybenzenesulfonate has a molecular weight of 677.65 g/mol, XLogP of 9.15, 5 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-(6H-phenalen-2-yl)-6-(7H-phenalen-1-yl)benzoyl]oxybenzenesulfonate is sourced from PubChem (CID 176604933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).