1,2,4,5,6,8-hexafluoro-3,7-bis[(2,3,4,5,6-pentafluorophenyl)sulfanyl]naphthalene

C22F16S2 — CID 2849409

IUPAC1,2,4,5,6,8-hexafluoro-3,7-bis[(2,3,4,5,6-pentafluorophenyl)sulfanyl]naphthalene
SMILESFc1c(F)c(F)c(Sc2c(F)c(F)c3c(F)c(Sc4c(F)c(F)c(F)c(F)c4F)c(F)c(F)c3c2F)c(F)c1F
InChIInChI=1S/C22F16S2/c23-3-1-2(6(26)20(13(3)33)40-22-17(37)11(31)8(28)12(32)18(22)38)4(24)14(34)19(5(1)25)39-21-15(35)9(29)7(27)10(30)16(21)36
InChIKeyYEDFUPRVYVDBMQ-UHFFFAOYSA-N
MW632.34 g/mol
LogP9.37
Rot. Bonds4

About 1,2,4,5,6,8-hexafluoro-3,7-bis[(2,3,4,5,6-pentafluorophenyl)sulfanyl]naphthalene

1,2,4,5,6,8-hexafluoro-3,7-bis[(2,3,4,5,6-pentafluorophenyl)sulfanyl]naphthalene (PubChem CID 2849409) has the molecular formula C22F16S2 and a molecular weight of 632.34 g/mol. Its IUPAC name is 1,2,4,5,6,8-hexafluoro-3,7-bis[(2,3,4,5,6-pentafluorophenyl)sulfanyl]naphthalene.

Molecular Properties

Compound Name1,2,4,5,6,8-hexafluoro-3,7-bis[(2,3,4,5,6-pentafluorophenyl)sulfanyl]naphthalene
PubChem CID2849409
Molecular FormulaC22F16S2
Molecular Weight632.34 g/mol
Exact Mass631.92
IUPAC Name1,2,4,5,6,8-hexafluoro-3,7-bis[(2,3,4,5,6-pentafluorophenyl)sulfanyl]naphthalene
SMILESFc1c(F)c(F)c(Sc2c(F)c(F)c3c(F)c(Sc4c(F)c(F)c(F)c(F)c4F)c(F)c(F)c3c2F)c(F)c1F
InChIInChI=1S/C22F16S2/c23-3-1-2(6(26)20(13(3)33)40-22-17(37)11(31)8(28)12(32)18(22)38)4(24)14(34)19(5(1)25)39-21-15(35)9(29)7(27)10(30)16(21)36
InChIKeyYEDFUPRVYVDBMQ-UHFFFAOYSA-N
XLogP9.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.34
LogP ≤ 59.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 1,2,4,5,6,8-hexafluoro-3,7-bis[(2,3,4,5,6-pentafluorophenyl)sulfanyl]naphthalene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,2,4,5,6,8-hexafluoro-3,7-bis[(2,3,4,5,6-pentafluorophenyl)sulfanyl]naphthalene?
The IUPAC name of 1,2,4,5,6,8-hexafluoro-3,7-bis[(2,3,4,5,6-pentafluorophenyl)sulfanyl]naphthalene (CID 2849409) is 1,2,4,5,6,8-hexafluoro-3,7-bis[(2,3,4,5,6-pentafluorophenyl)sulfanyl]naphthalene.
What is the SMILES notation for 1,2,4,5,6,8-hexafluoro-3,7-bis[(2,3,4,5,6-pentafluorophenyl)sulfanyl]naphthalene?
The canonical SMILES for 1,2,4,5,6,8-hexafluoro-3,7-bis[(2,3,4,5,6-pentafluorophenyl)sulfanyl]naphthalene is Fc1c(F)c(F)c(Sc2c(F)c(F)c3c(F)c(Sc4c(F)c(F)c(F)c(F)c4F)c(F)c(F)c3c2F)c(F)c1F.
What is the InChIKey of 1,2,4,5,6,8-hexafluoro-3,7-bis[(2,3,4,5,6-pentafluorophenyl)sulfanyl]naphthalene?
The InChIKey is YEDFUPRVYVDBMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22F16S2/c23-3-1-2(6(26)20(13(3)33)40-22-17(37)11(31)8(28)12(32)18(22)38)4(24)14(34)19(5(1)25)39-21-15(35)9(29)7(27)10(30)16(21)36.
What are the key properties of 1,2,4,5,6,8-hexafluoro-3,7-bis[(2,3,4,5,6-pentafluorophenyl)sulfanyl]naphthalene?
1,2,4,5,6,8-hexafluoro-3,7-bis[(2,3,4,5,6-pentafluorophenyl)sulfanyl]naphthalene has a molecular weight of 632.34 g/mol, XLogP of 9.37, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4,5,6,8-hexafluoro-3,7-bis[(2,3,4,5,6-pentafluorophenyl)sulfanyl]naphthalene is sourced from PubChem (CID 2849409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).