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

C41H21F4O5S- — CID 176603537

IUPAC2,3,5,6-tetrafluoro-4-(2-phenanthren-2-yl-6-phenanthren-3-ylbenzoyl)oxybenzenesulfonate
SMILESO=C(Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F)c1c(-c2ccc3c(ccc4ccccc43)c2)cccc1-c1ccc2ccc3ccccc3c2c1
InChIInChI=1S/C41H22F4O5S/c42-35-37(44)40(51(47,48)49)38(45)36(43)39(35)50-41(46)34-31(26-18-19-30-25(20-26)16-14-22-6-1-3-8-28(22)30)10-5-11-32(34)27-17-15-24-13-12-23-7-2-4-9-29(23)33(24)21-27/h1-21H,(H,47,48,49)/p-1
InChIKeyLUQHMTOLOLMFAB-UHFFFAOYSA-M
MW701.67 g/mol
LogP10.31
Rot. Bonds5

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

2,3,5,6-tetrafluoro-4-(2-phenanthren-2-yl-6-phenanthren-3-ylbenzoyl)oxybenzenesulfonate (PubChem CID 176603537) has the molecular formula C41H21F4O5S- and a molecular weight of 701.67 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-(2-phenanthren-2-yl-6-phenanthren-3-ylbenzoyl)oxybenzenesulfonate.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-4-(2-phenanthren-2-yl-6-phenanthren-3-ylbenzoyl)oxybenzenesulfonate
PubChem CID176603537
Molecular FormulaC41H21F4O5S-
Molecular Weight701.67 g/mol
Exact Mass701.11
IUPAC Name2,3,5,6-tetrafluoro-4-(2-phenanthren-2-yl-6-phenanthren-3-ylbenzoyl)oxybenzenesulfonate
SMILESO=C(Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F)c1c(-c2ccc3c(ccc4ccccc43)c2)cccc1-c1ccc2ccc3ccccc3c2c1
InChIInChI=1S/C41H22F4O5S/c42-35-37(44)40(51(47,48)49)38(45)36(43)39(35)50-41(46)34-31(26-18-19-30-25(20-26)16-14-22-6-1-3-8-28(22)30)10-5-11-32(34)27-17-15-24-13-12-23-7-2-4-9-29(23)33(24)21-27/h1-21H,(H,47,48,49)/p-1
InChIKeyLUQHMTOLOLMFAB-UHFFFAOYSA-M
XLogP10.31
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.67
LogP ≤ 510.31
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
4-(4-Butan-2-ylbenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate
CID 58364160
[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
Triphenylsulfonium 1,1,3,3,3-pentafluoro-2-(6-methacryloyloxy-naphthalene-2-carbonyloxy)-propane-1-sulfonate
CID 86639516
[3,5-Difluoro-4-(pentafluoro-lambda6-sulfanyl)phenyl] 2,6-dimethyl-4-(2,4,6-trimethylphenyl)benzoate
CID 87065413
[3,5-Difluoro-4-(pentafluoro-lambda6-sulfanyl)phenyl] 4-(2-fluoro-4,6-dimethylphenyl)-2,6-dimethylbenzoate
CID 87065417
[3-Fluoro-4-(pentafluoro-lambda6-sulfanyl)phenyl] 2,6-dimethyl-4-(2,4,6-trimethylphenyl)benzoate
CID 87065422
[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecylsulfanyl)phenyl] anthracene-9-carboxylate
CID 89297080

Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrafluoro-4-(2-phenanthren-2-yl-6-phenanthren-3-ylbenzoyl)oxybenzenesulfonate?
The IUPAC name of 2,3,5,6-tetrafluoro-4-(2-phenanthren-2-yl-6-phenanthren-3-ylbenzoyl)oxybenzenesulfonate (CID 176603537) is 2,3,5,6-tetrafluoro-4-(2-phenanthren-2-yl-6-phenanthren-3-ylbenzoyl)oxybenzenesulfonate.
What is the SMILES notation for 2,3,5,6-tetrafluoro-4-(2-phenanthren-2-yl-6-phenanthren-3-ylbenzoyl)oxybenzenesulfonate?
The canonical SMILES for 2,3,5,6-tetrafluoro-4-(2-phenanthren-2-yl-6-phenanthren-3-ylbenzoyl)oxybenzenesulfonate is O=C(Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F)c1c(-c2ccc3c(ccc4ccccc43)c2)cccc1-c1ccc2ccc3ccccc3c2c1.
What is the InChIKey of 2,3,5,6-tetrafluoro-4-(2-phenanthren-2-yl-6-phenanthren-3-ylbenzoyl)oxybenzenesulfonate?
The InChIKey is LUQHMTOLOLMFAB-UHFFFAOYSA-M. The full InChI is InChI=1S/C41H22F4O5S/c42-35-37(44)40(51(47,48)49)38(45)36(43)39(35)50-41(46)34-31(26-18-19-30-25(20-26)16-14-22-6-1-3-8-28(22)30)10-5-11-32(34)27-17-15-24-13-12-23-7-2-4-9-29(23)33(24)21-27/h1-21H,(H,47,48,49)/p-1.
What are the key properties of 2,3,5,6-tetrafluoro-4-(2-phenanthren-2-yl-6-phenanthren-3-ylbenzoyl)oxybenzenesulfonate?
2,3,5,6-tetrafluoro-4-(2-phenanthren-2-yl-6-phenanthren-3-ylbenzoyl)oxybenzenesulfonate has a molecular weight of 701.67 g/mol, XLogP of 10.31, 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-phenanthren-2-yl-6-phenanthren-3-ylbenzoyl)oxybenzenesulfonate is sourced from PubChem (CID 176603537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).