4,4-bis(trifluoromethylsulfonyl)butan-2-yl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C10H7F15O7S3 — CID 89000441

IUPAC4,4-bis(trifluoromethylsulfonyl)butan-2-yl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCC(CC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H7F15O7S3/c1-3(2-4(33(26,27)9(20,21)22)34(28,29)10(23,24)25)32-35(30,31)8(18,19)6(13,14)5(11,12)7(15,16)17/h3-4H,2H2,1H3
InChIKeyIKJXAUKOSQHDGT-UHFFFAOYSA-N
MW620.33 g/mol
LogP3.73
Rot. Bonds9

About 4,4-bis(trifluoromethylsulfonyl)butan-2-yl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

4,4-bis(trifluoromethylsulfonyl)butan-2-yl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 89000441) has the molecular formula C10H7F15O7S3 and a molecular weight of 620.33 g/mol. Its IUPAC name is 4,4-bis(trifluoromethylsulfonyl)butan-2-yl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Name4,4-bis(trifluoromethylsulfonyl)butan-2-yl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID89000441
Molecular FormulaC10H7F15O7S3
Molecular Weight620.33 g/mol
Exact Mass619.91
IUPAC Name4,4-bis(trifluoromethylsulfonyl)butan-2-yl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCC(CC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H7F15O7S3/c1-3(2-4(33(26,27)9(20,21)22)34(28,29)10(23,24)25)32-35(30,31)8(18,19)6(13,14)5(11,12)7(15,16)17/h3-4H,2H2,1H3
InChIKeyIKJXAUKOSQHDGT-UHFFFAOYSA-N
XLogP3.73
TPSA111.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.33
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4-bis(trifluoromethylsulfonyl)butan-2-yl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of 4,4-bis(trifluoromethylsulfonyl)butan-2-yl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 89000441) is 4,4-bis(trifluoromethylsulfonyl)butan-2-yl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for 4,4-bis(trifluoromethylsulfonyl)butan-2-yl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for 4,4-bis(trifluoromethylsulfonyl)butan-2-yl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is CC(CC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 4,4-bis(trifluoromethylsulfonyl)butan-2-yl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is IKJXAUKOSQHDGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F15O7S3/c1-3(2-4(33(26,27)9(20,21)22)34(28,29)10(23,24)25)32-35(30,31)8(18,19)6(13,14)5(11,12)7(15,16)17/h3-4H,2H2,1H3.
What are the key properties of 4,4-bis(trifluoromethylsulfonyl)butan-2-yl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
4,4-bis(trifluoromethylsulfonyl)butan-2-yl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 620.33 g/mol, XLogP of 3.73, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-bis(trifluoromethylsulfonyl)butan-2-yl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 89000441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).