1,1,1,2,2,3,3-heptafluoro-4-(trifluoromethylsulfonyl)butane

C5H2F10O2S — CID 166085431

IUPAC1,1,1,2,2,3,3-heptafluoro-4-(trifluoromethylsulfonyl)butane
SMILESO=S(=O)(CC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C5H2F10O2S/c6-2(7,3(8,9)4(10,11)12)1-18(16,17)5(13,14)15/h1H2
InChIKeyIVRXCJWTPSDLPB-UHFFFAOYSA-N
MW316.12 g/mol
LogP2.75
Rot. Bonds3

About 1,1,1,2,2,3,3-heptafluoro-4-(trifluoromethylsulfonyl)butane

1,1,1,2,2,3,3-heptafluoro-4-(trifluoromethylsulfonyl)butane (PubChem CID 166085431) has the molecular formula C5H2F10O2S and a molecular weight of 316.12 g/mol. Its IUPAC name is 1,1,1,2,2,3,3-heptafluoro-4-(trifluoromethylsulfonyl)butane.

Molecular Properties

Compound Name1,1,1,2,2,3,3-heptafluoro-4-(trifluoromethylsulfonyl)butane
PubChem CID166085431
Molecular FormulaC5H2F10O2S
Molecular Weight316.12 g/mol
Exact Mass315.96
IUPAC Name1,1,1,2,2,3,3-heptafluoro-4-(trifluoromethylsulfonyl)butane
SMILESO=S(=O)(CC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C5H2F10O2S/c6-2(7,3(8,9)4(10,11)12)1-18(16,17)5(13,14)15/h1H2
InChIKeyIVRXCJWTPSDLPB-UHFFFAOYSA-N
XLogP2.75
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.12
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,2,3,3,4,4,4-heptafluorobutane-1-sulfonic acid;N-methylmethanamine
CID 171922793
2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptane-1-sulfonic acid
CID 18945752
benzene-1,4-diol;bis(2,2,3,3,4,4,4-heptafluorobutane-1-sulfonic acid)
CID 87329471
ethyl 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate
CID 150640149
potassium 2,2,3,3,4,4,5,5,5-nonafluoropentane-1-sulfonate
CID 141492237
1,2-bis(trifluoromethylsulfonyl)ethane
CID 141114696
azanium 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tricosafluorododecane-1-sulfonate
CID 141492304
sodium 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecane-1-sulfonate
CID 141491959
2,3-bis(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxy)propyl 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate
CID 21102709
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-docosafluorodecane;trifluoromethanesulfonic acid
CID 87936901
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-henicosafluoroundecane-1-sulfonic acid;pyridine
CID 171930025
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecane-1-sulfonic acid
CID 3016044

Frequently Asked Questions

What is the IUPAC name of 1,1,1,2,2,3,3-heptafluoro-4-(trifluoromethylsulfonyl)butane?
The IUPAC name of 1,1,1,2,2,3,3-heptafluoro-4-(trifluoromethylsulfonyl)butane (CID 166085431) is 1,1,1,2,2,3,3-heptafluoro-4-(trifluoromethylsulfonyl)butane.
What is the SMILES notation for 1,1,1,2,2,3,3-heptafluoro-4-(trifluoromethylsulfonyl)butane?
The canonical SMILES for 1,1,1,2,2,3,3-heptafluoro-4-(trifluoromethylsulfonyl)butane is O=S(=O)(CC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,2,2,3,3-heptafluoro-4-(trifluoromethylsulfonyl)butane?
The InChIKey is IVRXCJWTPSDLPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H2F10O2S/c6-2(7,3(8,9)4(10,11)12)1-18(16,17)5(13,14)15/h1H2.
What are the key properties of 1,1,1,2,2,3,3-heptafluoro-4-(trifluoromethylsulfonyl)butane?
1,1,1,2,2,3,3-heptafluoro-4-(trifluoromethylsulfonyl)butane has a molecular weight of 316.12 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,2,3,3-heptafluoro-4-(trifluoromethylsulfonyl)butane is sourced from PubChem (CID 166085431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).