4-(1,1-difluoroethylsulfonyloxy)butyl 1,1-difluoroethanesulfonate;4-(1,2-difluoroethylsulfonyloxy)butyl 1,2-difluoroethanesulfonate

C16H28F8O12S4 — CID 159420325

IUPAC4-(1,1-difluoroethylsulfonyloxy)butyl 1,1-difluoroethanesulfonate;4-(1,2-difluoroethylsulfonyloxy)butyl 1,2-difluoroethanesulfonate
SMILESCC(F)(F)S(=O)(=O)OCCCCOS(=O)(=O)C(C)(F)F.O=S(=O)(OCCCCOS(=O)(=O)C(F)CF)C(F)CF
InChIInChI=1S/2C8H14F4O6S2/c1-7(9,10)19(13,14)17-5-3-4-6-18-20(15,16)8(2,11)12;9-5-7(11)19(13,14)17-3-1-2-4-18-20(15,16)8(12)6-10/h3-6H2,1-2H3;7-8H,1-6H2
InChIKeyLPRMUROOLFHBQY-UHFFFAOYSA-N
MW692.64 g/mol
LogP2.67
Rot. Bonds20

About 4-(1,1-difluoroethylsulfonyloxy)butyl 1,1-difluoroethanesulfonate;4-(1,2-difluoroethylsulfonyloxy)butyl 1,2-difluoroethanesulfonate

4-(1,1-difluoroethylsulfonyloxy)butyl 1,1-difluoroethanesulfonate;4-(1,2-difluoroethylsulfonyloxy)butyl 1,2-difluoroethanesulfonate (PubChem CID 159420325) has the molecular formula C16H28F8O12S4 and a molecular weight of 692.64 g/mol. Its IUPAC name is 4-(1,1-difluoroethylsulfonyloxy)butyl 1,1-difluoroethanesulfonate;4-(1,2-difluoroethylsulfonyloxy)butyl 1,2-difluoroethanesulfonate.

Molecular Properties

Compound Name4-(1,1-difluoroethylsulfonyloxy)butyl 1,1-difluoroethanesulfonate;4-(1,2-difluoroethylsulfonyloxy)butyl 1,2-difluoroethanesulfonate
PubChem CID159420325
Molecular FormulaC16H28F8O12S4
Molecular Weight692.64 g/mol
Exact Mass692.03
IUPAC Name4-(1,1-difluoroethylsulfonyloxy)butyl 1,1-difluoroethanesulfonate;4-(1,2-difluoroethylsulfonyloxy)butyl 1,2-difluoroethanesulfonate
SMILESCC(F)(F)S(=O)(=O)OCCCCOS(=O)(=O)C(C)(F)F.O=S(=O)(OCCCCOS(=O)(=O)C(F)CF)C(F)CF
InChIInChI=1S/2C8H14F4O6S2/c1-7(9,10)19(13,14)17-5-3-4-6-18-20(15,16)8(2,11)12;9-5-7(11)19(13,14)17-3-1-2-4-18-20(15,16)8(12)6-10/h3-6H2,1-2H3;7-8H,1-6H2
InChIKeyLPRMUROOLFHBQY-UHFFFAOYSA-N
XLogP2.67
TPSA173.48 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.64
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

3-cyanopropyl 1,1-difluoroethanesulfonate
CID 130295365
4-(1,1,2,2-tetrafluoroethylsulfonyloxy)butyl 1,1,2,2-tetrafluoroethanesulfonate
CID 87128388
pentadecyl 1-fluorodecane-1-sulfonate
CID 175165524
octadecyl 1-fluoroundecane-1-sulfonate
CID 175528772
lithium;hydride;pentadecyl 1-fluorodecane-1-sulfonate
CID 175360656
4-propan-2-yloxybutyl trifluoromethanesulfonate
CID 139845412
tetradecyl 1-fluoroheptane-1-sulfonate;tetraethylazanium
CID 175529449
octadecyl 1-fluorodecane-1-sulfonate;tetraethylazanium
CID 175529132
4-(2-methoxyethoxy)butyl trifluoromethanesulfonate
CID 139845363
5-bromopentyl trifluoromethanesulfonate
CID 24975322
pentadecyl 1-fluorodecane-1-sulfonate;prop-2-en-1-amine
CID 175166828
3-methylsulfanylpropyl trifluoromethanesulfonate
CID 131111919

Frequently Asked Questions

What is the IUPAC name of 4-(1,1-difluoroethylsulfonyloxy)butyl 1,1-difluoroethanesulfonate;4-(1,2-difluoroethylsulfonyloxy)butyl 1,2-difluoroethanesulfonate?
The IUPAC name of 4-(1,1-difluoroethylsulfonyloxy)butyl 1,1-difluoroethanesulfonate;4-(1,2-difluoroethylsulfonyloxy)butyl 1,2-difluoroethanesulfonate (CID 159420325) is 4-(1,1-difluoroethylsulfonyloxy)butyl 1,1-difluoroethanesulfonate;4-(1,2-difluoroethylsulfonyloxy)butyl 1,2-difluoroethanesulfonate.
What is the SMILES notation for 4-(1,1-difluoroethylsulfonyloxy)butyl 1,1-difluoroethanesulfonate;4-(1,2-difluoroethylsulfonyloxy)butyl 1,2-difluoroethanesulfonate?
The canonical SMILES for 4-(1,1-difluoroethylsulfonyloxy)butyl 1,1-difluoroethanesulfonate;4-(1,2-difluoroethylsulfonyloxy)butyl 1,2-difluoroethanesulfonate is CC(F)(F)S(=O)(=O)OCCCCOS(=O)(=O)C(C)(F)F.O=S(=O)(OCCCCOS(=O)(=O)C(F)CF)C(F)CF.
What is the InChIKey of 4-(1,1-difluoroethylsulfonyloxy)butyl 1,1-difluoroethanesulfonate;4-(1,2-difluoroethylsulfonyloxy)butyl 1,2-difluoroethanesulfonate?
The InChIKey is LPRMUROOLFHBQY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H14F4O6S2/c1-7(9,10)19(13,14)17-5-3-4-6-18-20(15,16)8(2,11)12;9-5-7(11)19(13,14)17-3-1-2-4-18-20(15,16)8(12)6-10/h3-6H2,1-2H3;7-8H,1-6H2.
What are the key properties of 4-(1,1-difluoroethylsulfonyloxy)butyl 1,1-difluoroethanesulfonate;4-(1,2-difluoroethylsulfonyloxy)butyl 1,2-difluoroethanesulfonate?
4-(1,1-difluoroethylsulfonyloxy)butyl 1,1-difluoroethanesulfonate;4-(1,2-difluoroethylsulfonyloxy)butyl 1,2-difluoroethanesulfonate has a molecular weight of 692.64 g/mol, XLogP of 2.67, 20 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1-difluoroethylsulfonyloxy)butyl 1,1-difluoroethanesulfonate;4-(1,2-difluoroethylsulfonyloxy)butyl 1,2-difluoroethanesulfonate is sourced from PubChem (CID 159420325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).