1,1-bis(trifluoromethylsulfonyl)ethane;[chloro(trifluoromethylsulfonyl)methyl]sulfonyl-trifluoromethane

C7H5ClF12O8S4 — CID 89179091

IUPAC1,1-bis(trifluoromethylsulfonyl)ethane;[chloro(trifluoromethylsulfonyl)methyl]sulfonyl-trifluoromethane
SMILESCC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F.O=S(=O)(C(Cl)S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C4H4F6O4S2.C3HClF6O4S2/c1-2(15(11,12)3(5,6)7)16(13,14)4(8,9)10;4-1(15(11,12)2(5,6)7)16(13,14)3(8,9)10/h2H,1H3;1H
InChIKeyPEIWSIPRMNTSNA-UHFFFAOYSA-N
MW608.81 g/mol
LogP2.58
Rot. Bonds4

About 1,1-bis(trifluoromethylsulfonyl)ethane;[chloro(trifluoromethylsulfonyl)methyl]sulfonyl-trifluoromethane

1,1-bis(trifluoromethylsulfonyl)ethane;[chloro(trifluoromethylsulfonyl)methyl]sulfonyl-trifluoromethane (PubChem CID 89179091) has the molecular formula C7H5ClF12O8S4 and a molecular weight of 608.81 g/mol. Its IUPAC name is 1,1-bis(trifluoromethylsulfonyl)ethane;[chloro(trifluoromethylsulfonyl)methyl]sulfonyl-trifluoromethane.

Molecular Properties

Compound Name1,1-bis(trifluoromethylsulfonyl)ethane;[chloro(trifluoromethylsulfonyl)methyl]sulfonyl-trifluoromethane
PubChem CID89179091
Molecular FormulaC7H5ClF12O8S4
Molecular Weight608.81 g/mol
Exact Mass607.84
IUPAC Name1,1-bis(trifluoromethylsulfonyl)ethane;[chloro(trifluoromethylsulfonyl)methyl]sulfonyl-trifluoromethane
SMILESCC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F.O=S(=O)(C(Cl)S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C4H4F6O4S2.C3HClF6O4S2/c1-2(15(11,12)3(5,6)7)16(13,14)4(8,9)10;4-1(15(11,12)2(5,6)7)16(13,14)3(8,9)10/h2H,1H3;1H
InChIKeyPEIWSIPRMNTSNA-UHFFFAOYSA-N
XLogP2.58
TPSA136.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.81
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-(trifluoromethylsulfonyl)ethanol
CID 126732557
2-chloro-1,1-difluoropropane-1-sulfonic acid
CID 150355629
bis(trifluoromethylsulfonyl)methylsulfonyl-trifluoromethane;[chloro(trifluoromethylsulfonyl)methyl]sulfonyl-trifluoromethane;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide;trifluoro(trifluoromethylsulfonylmethylsulfonyl)methane
CID 171932746
bis(trifluoromethylsulfonyl)methylsulfonyl-trifluoromethane;sulfane
CID 175721690
methane;trifluoro-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylmethane
CID 157404640
2-chloro-1,1,2-trifluoroethanesulfonic acid
CID 18504267
1,2-difluoropropane;trifluoromethanesulfonyl chloride
CID 87990471
1-[bis(trifluoromethylsulfonyl)methylsulfonyl]ethane
CID 89277222
methylidene-oxo-propan-2-yl-(trifluoromethyl)-λ6-sulfane
CID 167588573
1-aminoethanol;trifluoromethanesulfonic acid
CID 87298984
imino-oxo-propan-2-yl-(trifluoromethyl)-λ6-sulfane
CID 172535458
trifluoro(methylsulfonyl)methane
CID 11215049

Frequently Asked Questions

What is the IUPAC name of 1,1-bis(trifluoromethylsulfonyl)ethane;[chloro(trifluoromethylsulfonyl)methyl]sulfonyl-trifluoromethane?
The IUPAC name of 1,1-bis(trifluoromethylsulfonyl)ethane;[chloro(trifluoromethylsulfonyl)methyl]sulfonyl-trifluoromethane (CID 89179091) is 1,1-bis(trifluoromethylsulfonyl)ethane;[chloro(trifluoromethylsulfonyl)methyl]sulfonyl-trifluoromethane.
What is the SMILES notation for 1,1-bis(trifluoromethylsulfonyl)ethane;[chloro(trifluoromethylsulfonyl)methyl]sulfonyl-trifluoromethane?
The canonical SMILES for 1,1-bis(trifluoromethylsulfonyl)ethane;[chloro(trifluoromethylsulfonyl)methyl]sulfonyl-trifluoromethane is CC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F.O=S(=O)(C(Cl)S(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1-bis(trifluoromethylsulfonyl)ethane;[chloro(trifluoromethylsulfonyl)methyl]sulfonyl-trifluoromethane?
The InChIKey is PEIWSIPRMNTSNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4F6O4S2.C3HClF6O4S2/c1-2(15(11,12)3(5,6)7)16(13,14)4(8,9)10;4-1(15(11,12)2(5,6)7)16(13,14)3(8,9)10/h2H,1H3;1H.
What are the key properties of 1,1-bis(trifluoromethylsulfonyl)ethane;[chloro(trifluoromethylsulfonyl)methyl]sulfonyl-trifluoromethane?
1,1-bis(trifluoromethylsulfonyl)ethane;[chloro(trifluoromethylsulfonyl)methyl]sulfonyl-trifluoromethane has a molecular weight of 608.81 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(trifluoromethylsulfonyl)ethane;[chloro(trifluoromethylsulfonyl)methyl]sulfonyl-trifluoromethane is sourced from PubChem (CID 89179091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).