3-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]phenyl]propane-1-thiol

C21H7F13S — CID 46848114

IUPAC3-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]phenyl]propane-1-thiol
SMILESFc1c(F)c(F)c(-c2c(F)c(F)c(-c3c(F)c(F)c(CCCS)c(F)c3F)c(F)c2F)c(F)c1F
InChIInChI=1S/C21H7F13S/c22-9-4(2-1-3-35)10(23)12(25)5(11(9)24)6-13(26)15(28)7(16(29)14(6)27)8-17(30)19(32)21(34)20(33)18(8)31/h35H,1-3H2
InChIKeyASGSXEBVUGCBAI-UHFFFAOYSA-N
MW538.33 g/mol
LogP7.69
Rot. Bonds5

About 3-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]phenyl]propane-1-thiol

3-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]phenyl]propane-1-thiol (PubChem CID 46848114) has the molecular formula C21H7F13S and a molecular weight of 538.33 g/mol. Its IUPAC name is 3-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]phenyl]propane-1-thiol.

Molecular Properties

Compound Name3-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]phenyl]propane-1-thiol
PubChem CID46848114
Molecular FormulaC21H7F13S
Molecular Weight538.33 g/mol
Exact Mass538.01
IUPAC Name3-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]phenyl]propane-1-thiol
SMILESFc1c(F)c(F)c(-c2c(F)c(F)c(-c3c(F)c(F)c(CCCS)c(F)c3F)c(F)c2F)c(F)c1F
InChIInChI=1S/C21H7F13S/c22-9-4(2-1-3-35)10(23)12(25)5(11(9)24)6-13(26)15(28)7(16(29)14(6)27)8-17(30)19(32)21(34)20(33)18(8)31/h35H,1-3H2
InChIKeyASGSXEBVUGCBAI-UHFFFAOYSA-N
XLogP7.69
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.33
LogP ≤ 57.69
H-Bond Donors ≤ 51
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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]phenyl]propane-1-thiol?
The IUPAC name of 3-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]phenyl]propane-1-thiol (CID 46848114) is 3-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]phenyl]propane-1-thiol.
What is the SMILES notation for 3-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]phenyl]propane-1-thiol?
The canonical SMILES for 3-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]phenyl]propane-1-thiol is Fc1c(F)c(F)c(-c2c(F)c(F)c(-c3c(F)c(F)c(CCCS)c(F)c3F)c(F)c2F)c(F)c1F.
What is the InChIKey of 3-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]phenyl]propane-1-thiol?
The InChIKey is ASGSXEBVUGCBAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H7F13S/c22-9-4(2-1-3-35)10(23)12(25)5(11(9)24)6-13(26)15(28)7(16(29)14(6)27)8-17(30)19(32)21(34)20(33)18(8)31/h35H,1-3H2.
What are the key properties of 3-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]phenyl]propane-1-thiol?
3-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]phenyl]propane-1-thiol has a molecular weight of 538.33 g/mol, XLogP of 7.69, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]phenyl]propane-1-thiol is sourced from PubChem (CID 46848114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).