1,1,1-trifluoro-4-(4,4,4-trifluorobutylsulfonyl)butane

C8H12F6O2S — CID 87090137

IUPAC1,1,1-trifluoro-4-(4,4,4-trifluorobutylsulfonyl)butane
SMILESO=S(=O)(CCCC(F)(F)F)CCCC(F)(F)F
InChIInChI=1S/C8H12F6O2S/c9-7(10,11)3-1-5-17(15,16)6-2-4-8(12,13)14/h1-6H2
InChIKeyNVCBCPBPQGZSHQ-UHFFFAOYSA-N
MW286.24 g/mol
LogP3.09
Rot. Bonds6

About 1,1,1-trifluoro-4-(4,4,4-trifluorobutylsulfonyl)butane

1,1,1-trifluoro-4-(4,4,4-trifluorobutylsulfonyl)butane (PubChem CID 87090137) has the molecular formula C8H12F6O2S and a molecular weight of 286.24 g/mol. Its IUPAC name is 1,1,1-trifluoro-4-(4,4,4-trifluorobutylsulfonyl)butane.

Molecular Properties

Compound Name1,1,1-trifluoro-4-(4,4,4-trifluorobutylsulfonyl)butane
PubChem CID87090137
Molecular FormulaC8H12F6O2S
Molecular Weight286.24 g/mol
Exact Mass286.05
IUPAC Name1,1,1-trifluoro-4-(4,4,4-trifluorobutylsulfonyl)butane
SMILESO=S(=O)(CCCC(F)(F)F)CCCC(F)(F)F
InChIInChI=1S/C8H12F6O2S/c9-7(10,11)3-1-5-17(15,16)6-2-4-8(12,13)14/h1-6H2
InChIKeyNVCBCPBPQGZSHQ-UHFFFAOYSA-N
XLogP3.09
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.24
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-4-(4,4,4-trifluorobutylsulfonyl)butane?
The IUPAC name of 1,1,1-trifluoro-4-(4,4,4-trifluorobutylsulfonyl)butane (CID 87090137) is 1,1,1-trifluoro-4-(4,4,4-trifluorobutylsulfonyl)butane.
What is the SMILES notation for 1,1,1-trifluoro-4-(4,4,4-trifluorobutylsulfonyl)butane?
The canonical SMILES for 1,1,1-trifluoro-4-(4,4,4-trifluorobutylsulfonyl)butane is O=S(=O)(CCCC(F)(F)F)CCCC(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-4-(4,4,4-trifluorobutylsulfonyl)butane?
The InChIKey is NVCBCPBPQGZSHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F6O2S/c9-7(10,11)3-1-5-17(15,16)6-2-4-8(12,13)14/h1-6H2.
What are the key properties of 1,1,1-trifluoro-4-(4,4,4-trifluorobutylsulfonyl)butane?
1,1,1-trifluoro-4-(4,4,4-trifluorobutylsulfonyl)butane has a molecular weight of 286.24 g/mol, XLogP of 3.09, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-4-(4,4,4-trifluorobutylsulfonyl)butane is sourced from PubChem (CID 87090137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).