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4,4-bis(trifluoromethylsulfonyl)butyl-chloro-dimethyl-λ4-sulfane

C8H13ClF6O4S3 — CID 126660364

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC4,4-bis(trifluoromethylsulfonyl)butyl-chloro-dimethyl-λ4-sulfane
SMILESCS(C)(Cl)CCCC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H13ClF6O4S3/c1-20(2,9)5-3-4-6(21(16,17)7(10,11)12)22(18,19)8(13,14)15/h6H,3-5H2,1-2H3
InChIKeyRLRMAOBRRUCOCW-UHFFFAOYSA-N
MW418.83 g/mol
LogP3.18
Rot. Bonds6

About 4,4-bis(trifluoromethylsulfonyl)butyl-chloro-dimethyl-λ4-sulfane

4,4-bis(trifluoromethylsulfonyl)butyl-chloro-dimethyl-λ4-sulfane (PubChem CID 126660364) has the molecular formula C8H13ClF6O4S3 and a molecular weight of 418.83 g/mol. Its IUPAC name is 4,4-bis(trifluoromethylsulfonyl)butyl-chloro-dimethyl-λ4-sulfane.

Molecular Properties

Compound Name4,4-bis(trifluoromethylsulfonyl)butyl-chloro-dimethyl-λ4-sulfane
PubChem CID126660364
Molecular FormulaC8H13ClF6O4S3
Molecular Weight418.83 g/mol
Exact Mass417.96
IUPAC Name4,4-bis(trifluoromethylsulfonyl)butyl-chloro-dimethyl-λ4-sulfane
SMILESCS(C)(Cl)CCCC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H13ClF6O4S3/c1-20(2,9)5-3-4-6(21(16,17)7(10,11)12)22(18,19)8(13,14)15/h6H,3-5H2,1-2H3
InChIKeyRLRMAOBRRUCOCW-UHFFFAOYSA-N
XLogP3.18
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.83
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,4-bis(trifluoromethylsulfonyl)butyl-chloro-dimethyl-λ4-sulfane?
The IUPAC name of 4,4-bis(trifluoromethylsulfonyl)butyl-chloro-dimethyl-λ4-sulfane (CID 126660364) is 4,4-bis(trifluoromethylsulfonyl)butyl-chloro-dimethyl-λ4-sulfane.
What is the SMILES notation for 4,4-bis(trifluoromethylsulfonyl)butyl-chloro-dimethyl-λ4-sulfane?
The canonical SMILES for 4,4-bis(trifluoromethylsulfonyl)butyl-chloro-dimethyl-λ4-sulfane is CS(C)(Cl)CCCC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F.
What is the InChIKey of 4,4-bis(trifluoromethylsulfonyl)butyl-chloro-dimethyl-λ4-sulfane?
The InChIKey is RLRMAOBRRUCOCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClF6O4S3/c1-20(2,9)5-3-4-6(21(16,17)7(10,11)12)22(18,19)8(13,14)15/h6H,3-5H2,1-2H3.
What are the key properties of 4,4-bis(trifluoromethylsulfonyl)butyl-chloro-dimethyl-λ4-sulfane?
4,4-bis(trifluoromethylsulfonyl)butyl-chloro-dimethyl-λ4-sulfane has a molecular weight of 418.83 g/mol, XLogP of 3.18, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-bis(trifluoromethylsulfonyl)butyl-chloro-dimethyl-λ4-sulfane is sourced from PubChem (CID 126660364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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