1,2,3,4,5-pentafluoro-6-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(3-methylsulfanylpentan-3-yl)phenyl]phenyl]benzene

C24H13F13S — CID 143485863

IUPAC1,2,3,4,5-pentafluoro-6-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(3-methylsulfanylpentan-3-yl)phenyl]phenyl]benzene
SMILESCCC(CC)(SC)c1c(F)c(F)c(-c2c(F)c(F)c(-c3c(F)c(F)c(F)c(F)c3F)c(F)c2F)c(F)c1F
InChIInChI=1S/C24H13F13S/c1-4-24(5-2,38-3)10-19(33)15(29)8(16(30)20(10)34)6-11(25)13(27)7(14(28)12(6)26)9-17(31)21(35)23(37)22(36)18(9)32/h4-5H2,1-3H3
InChIKeyHATJPCXXEVCFCN-UHFFFAOYSA-N
MW580.41 g/mol
LogP9.21
Rot. Bonds6

About 1,2,3,4,5-pentafluoro-6-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(3-methylsulfanylpentan-3-yl)phenyl]phenyl]benzene

1,2,3,4,5-pentafluoro-6-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(3-methylsulfanylpentan-3-yl)phenyl]phenyl]benzene (PubChem CID 143485863) has the molecular formula C24H13F13S and a molecular weight of 580.41 g/mol. Its IUPAC name is 1,2,3,4,5-pentafluoro-6-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(3-methylsulfanylpentan-3-yl)phenyl]phenyl]benzene.

Molecular Properties

Compound Name1,2,3,4,5-pentafluoro-6-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(3-methylsulfanylpentan-3-yl)phenyl]phenyl]benzene
PubChem CID143485863
Molecular FormulaC24H13F13S
Molecular Weight580.41 g/mol
Exact Mass580.05
IUPAC Name1,2,3,4,5-pentafluoro-6-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(3-methylsulfanylpentan-3-yl)phenyl]phenyl]benzene
SMILESCCC(CC)(SC)c1c(F)c(F)c(-c2c(F)c(F)c(-c3c(F)c(F)c(F)c(F)c3F)c(F)c2F)c(F)c1F
InChIInChI=1S/C24H13F13S/c1-4-24(5-2,38-3)10-19(33)15(29)8(16(30)20(10)34)6-11(25)13(27)7(14(28)12(6)26)9-17(31)21(35)23(37)22(36)18(9)32/h4-5H2,1-3H3
InChIKeyHATJPCXXEVCFCN-UHFFFAOYSA-N
XLogP9.21
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.41
LogP ≤ 59.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1,2,3,4,5-pentafluoro-6-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(3-methylsulfanylpentan-3-yl)phenyl]phenyl]benzene 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 1,2,3,4,5-pentafluoro-6-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(3-methylsulfanylpentan-3-yl)phenyl]phenyl]benzene?
The IUPAC name of 1,2,3,4,5-pentafluoro-6-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(3-methylsulfanylpentan-3-yl)phenyl]phenyl]benzene (CID 143485863) is 1,2,3,4,5-pentafluoro-6-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(3-methylsulfanylpentan-3-yl)phenyl]phenyl]benzene.
What is the SMILES notation for 1,2,3,4,5-pentafluoro-6-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(3-methylsulfanylpentan-3-yl)phenyl]phenyl]benzene?
The canonical SMILES for 1,2,3,4,5-pentafluoro-6-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(3-methylsulfanylpentan-3-yl)phenyl]phenyl]benzene is CCC(CC)(SC)c1c(F)c(F)c(-c2c(F)c(F)c(-c3c(F)c(F)c(F)c(F)c3F)c(F)c2F)c(F)c1F.
What is the InChIKey of 1,2,3,4,5-pentafluoro-6-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(3-methylsulfanylpentan-3-yl)phenyl]phenyl]benzene?
The InChIKey is HATJPCXXEVCFCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H13F13S/c1-4-24(5-2,38-3)10-19(33)15(29)8(16(30)20(10)34)6-11(25)13(27)7(14(28)12(6)26)9-17(31)21(35)23(37)22(36)18(9)32/h4-5H2,1-3H3.
What are the key properties of 1,2,3,4,5-pentafluoro-6-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(3-methylsulfanylpentan-3-yl)phenyl]phenyl]benzene?
1,2,3,4,5-pentafluoro-6-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(3-methylsulfanylpentan-3-yl)phenyl]phenyl]benzene has a molecular weight of 580.41 g/mol, XLogP of 9.21, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5-pentafluoro-6-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(3-methylsulfanylpentan-3-yl)phenyl]phenyl]benzene is sourced from PubChem (CID 143485863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).