2,3-bis(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxy)propyl 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate

C15H11F21O9S3 — CID 21102709

IUPAC2,3-bis(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxy)propyl 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate
SMILESO=S(=O)(CC(F)(F)C(F)(F)C(F)(F)F)OCC(COS(=O)(=O)CC(F)(F)C(F)(F)C(F)(F)F)OS(=O)(=O)CC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H11F21O9S3/c16-7(17,10(22,23)13(28,29)30)3-46(37,38)43-1-6(45-48(41,42)5-9(20,21)12(26,27)15(34,35)36)2-44-47(39,40)4-8(18,19)11(24,25)14(31,32)33/h6H,1-5H2
InChIKeyMMEBMILMGPCNLV-UHFFFAOYSA-N
MW830.40 g/mol
LogP4.89
Rot. Bonds17

About 2,3-bis(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxy)propyl 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate

2,3-bis(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxy)propyl 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate (PubChem CID 21102709) has the molecular formula C15H11F21O9S3 and a molecular weight of 830.40 g/mol. Its IUPAC name is 2,3-bis(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxy)propyl 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate.

Molecular Properties

Compound Name2,3-bis(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxy)propyl 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate
PubChem CID21102709
Molecular FormulaC15H11F21O9S3
Molecular Weight830.40 g/mol
Exact Mass829.92
IUPAC Name2,3-bis(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxy)propyl 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate
SMILESO=S(=O)(CC(F)(F)C(F)(F)C(F)(F)F)OCC(COS(=O)(=O)CC(F)(F)C(F)(F)C(F)(F)F)OS(=O)(=O)CC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H11F21O9S3/c16-7(17,10(22,23)13(28,29)30)3-46(37,38)43-1-6(45-48(41,42)5-9(20,21)12(26,27)15(34,35)36)2-44-47(39,40)4-8(18,19)11(24,25)14(31,32)33/h6H,1-5H2
InChIKeyMMEBMILMGPCNLV-UHFFFAOYSA-N
XLogP4.89
TPSA130.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500830.40
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate
CID 150640149
2-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyloxy)propyl 3,3,4,4,5,5,6,6,6-nonafluorohexane-1-sulfonate
CID 21102766
1,1,1,2,2,3,3-heptafluoro-4-(trifluoromethylsulfonyl)butane
CID 166085431
2,3-bis(trifluoromethylsulfonyloxy)propyl trifluoromethanesulfonate
CID 176596575
2,3-bis(propylsulfonyloxy)propyl propane-1-sulfonate
CID 21102706
[(Z)-1,1,1,4,4,5,5,8,8,8-decafluorooct-6-en-3-yl] 2,2,3,3,4,4,5,5,5-nonafluoropentane-1-sulfonate
CID 146606445
2-(2,2,3,3,4,4-hexafluorobutylsulfonyloxy)ethyl 2,2,3,3,4,4-hexafluorobutane-1-sulfonate
CID 157070240
2-ethylsulfonyloxybutyl ethanesulfonate
CID 87128194
2,2-bis(2,2,3,3,3-pentafluoropropylsulfonyloxymethyl)butyl 2,2,3,3,3-pentafluoropropane-1-sulfonate
CID 21103028
2,2,3,3,4,4,4-heptafluorobutane-1-sulfonic acid;N-methylmethanamine
CID 171922793
3-(2,2,2-trifluoroethylsulfonyloxy)butyl 2,2,2-trifluoroethanesulfonate
CID 21102771
potassium 2,2,3,3,4,4,5,5,5-nonafluoropentane-1-sulfonate
CID 141492237

Frequently Asked Questions

What is the IUPAC name of 2,3-bis(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxy)propyl 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate?
The IUPAC name of 2,3-bis(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxy)propyl 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate (CID 21102709) is 2,3-bis(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxy)propyl 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate.
What is the SMILES notation for 2,3-bis(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxy)propyl 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate?
The canonical SMILES for 2,3-bis(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxy)propyl 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate is O=S(=O)(CC(F)(F)C(F)(F)C(F)(F)F)OCC(COS(=O)(=O)CC(F)(F)C(F)(F)C(F)(F)F)OS(=O)(=O)CC(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2,3-bis(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxy)propyl 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate?
The InChIKey is MMEBMILMGPCNLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F21O9S3/c16-7(17,10(22,23)13(28,29)30)3-46(37,38)43-1-6(45-48(41,42)5-9(20,21)12(26,27)15(34,35)36)2-44-47(39,40)4-8(18,19)11(24,25)14(31,32)33/h6H,1-5H2.
What are the key properties of 2,3-bis(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxy)propyl 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate?
2,3-bis(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxy)propyl 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate has a molecular weight of 830.40 g/mol, XLogP of 4.89, 17 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxy)propyl 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate is sourced from PubChem (CID 21102709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).