1-but-3-ynoxy-2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylsulfanylphenyl)benzene

C17H8F8OS — CID 118963341

IUPAC1-but-3-ynoxy-2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylsulfanylphenyl)benzene
SMILESC#CCCOc1c(F)c(F)c(-c2c(F)c(F)c(SC)c(F)c2F)c(F)c1F
InChIInChI=1S/C17H8F8OS/c1-3-4-5-26-16-12(22)8(18)6(9(19)13(16)23)7-10(20)14(24)17(27-2)15(25)11(7)21/h1H,4-5H2,2H3
InChIKeyYXAHBTPBFRTWII-UHFFFAOYSA-N
MW412.30 g/mol
LogP5.59
Rot. Bonds5

About 1-but-3-ynoxy-2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylsulfanylphenyl)benzene

1-but-3-ynoxy-2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylsulfanylphenyl)benzene (PubChem CID 118963341) has the molecular formula C17H8F8OS and a molecular weight of 412.30 g/mol. Its IUPAC name is 1-but-3-ynoxy-2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylsulfanylphenyl)benzene.

Molecular Properties

Compound Name1-but-3-ynoxy-2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylsulfanylphenyl)benzene
PubChem CID118963341
Molecular FormulaC17H8F8OS
Molecular Weight412.30 g/mol
Exact Mass412.02
IUPAC Name1-but-3-ynoxy-2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylsulfanylphenyl)benzene
SMILESC#CCCOc1c(F)c(F)c(-c2c(F)c(F)c(SC)c(F)c2F)c(F)c1F
InChIInChI=1S/C17H8F8OS/c1-3-4-5-26-16-12(22)8(18)6(9(19)13(16)23)7-10(20)14(24)17(27-2)15(25)11(7)21/h1H,4-5H2,2H3
InChIKeyYXAHBTPBFRTWII-UHFFFAOYSA-N
XLogP5.59
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.30
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-but-3-ynoxy-2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylsulfanylphenyl)benzene?
The IUPAC name of 1-but-3-ynoxy-2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylsulfanylphenyl)benzene (CID 118963341) is 1-but-3-ynoxy-2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylsulfanylphenyl)benzene.
What is the SMILES notation for 1-but-3-ynoxy-2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylsulfanylphenyl)benzene?
The canonical SMILES for 1-but-3-ynoxy-2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylsulfanylphenyl)benzene is C#CCCOc1c(F)c(F)c(-c2c(F)c(F)c(SC)c(F)c2F)c(F)c1F.
What is the InChIKey of 1-but-3-ynoxy-2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylsulfanylphenyl)benzene?
The InChIKey is YXAHBTPBFRTWII-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H8F8OS/c1-3-4-5-26-16-12(22)8(18)6(9(19)13(16)23)7-10(20)14(24)17(27-2)15(25)11(7)21/h1H,4-5H2,2H3.
What are the key properties of 1-but-3-ynoxy-2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylsulfanylphenyl)benzene?
1-but-3-ynoxy-2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylsulfanylphenyl)benzene has a molecular weight of 412.30 g/mol, XLogP of 5.59, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-ynoxy-2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylsulfanylphenyl)benzene is sourced from PubChem (CID 118963341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).