3-bromo-5-chloro-1,1-bis(trifluoromethylsulfonyl)pentane

C7H8BrClF6O4S2 — CID 87353259

IUPAC3-bromo-5-chloro-1,1-bis(trifluoromethylsulfonyl)pentane
SMILESO=S(=O)(C(CC(Br)CCCl)S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C7H8BrClF6O4S2/c8-4(1-2-9)3-5(20(16,17)6(10,11)12)21(18,19)7(13,14)15/h4-5H,1-3H2
InChIKeyPAKBQRVBRSFGGT-UHFFFAOYSA-N
MW449.62 g/mol
LogP2.96
Rot. Bonds6

About 3-bromo-5-chloro-1,1-bis(trifluoromethylsulfonyl)pentane

3-bromo-5-chloro-1,1-bis(trifluoromethylsulfonyl)pentane (PubChem CID 87353259) has the molecular formula C7H8BrClF6O4S2 and a molecular weight of 449.62 g/mol. Its IUPAC name is 3-bromo-5-chloro-1,1-bis(trifluoromethylsulfonyl)pentane.

Molecular Properties

Compound Name3-bromo-5-chloro-1,1-bis(trifluoromethylsulfonyl)pentane
PubChem CID87353259
Molecular FormulaC7H8BrClF6O4S2
Molecular Weight449.62 g/mol
Exact Mass447.86
IUPAC Name3-bromo-5-chloro-1,1-bis(trifluoromethylsulfonyl)pentane
SMILESO=S(=O)(C(CC(Br)CCCl)S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C7H8BrClF6O4S2/c8-4(1-2-9)3-5(20(16,17)6(10,11)12)21(18,19)7(13,14)15/h4-5H,1-3H2
InChIKeyPAKBQRVBRSFGGT-UHFFFAOYSA-N
XLogP2.96
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.62
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-2-ethyl-6,6-bis(trifluoromethylsulfonyl)hexanoic acid
CID 88738793
1,1,1-trifluoro-2-(trifluoromethyl)-4,4-bis(trifluoromethylsulfonyl)butane
CID 139244923
3-fluoro-1,1-bis(trifluoromethylsulfonyl)propane
CID 139244935
4,4-bis(trifluoromethylsulfonyl)butyl-chloro-dimethyl-λ4-sulfane
CID 126660364
1-(1,1,2,2,2-pentafluoroethylsulfonyl)-1-(trifluoromethylsulfonyl)pentan-3-ol
CID 88964966
4,4-bis(trifluoromethylsulfonyl)butanoyl cyanide
CID 139244927
4-methylsulfanyl-1,1-bis(trifluoromethylsulfonyl)butane
CID 126660409
4,4-bis(1,1,2,2,2-pentafluoroethylsulfonyl)butan-2-ol
CID 88964962
3-methyl-5,5-bis(1,1,2,2,2-pentafluoroethylsulfonyl)pentan-1-ol
CID 88964878
1,1-bis(1,1,2,2,2-pentafluoroethylsulfonyl)hexan-3-ol
CID 88964964
N-[4,4-bis(trifluoromethylsulfonyl)butan-2-yl]prop-2-enamide
CID 89253772
bis(trifluoromethylsulfonyl)methylsulfonyl-trifluoromethane;sulfane
CID 175721690

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-chloro-1,1-bis(trifluoromethylsulfonyl)pentane?
The IUPAC name of 3-bromo-5-chloro-1,1-bis(trifluoromethylsulfonyl)pentane (CID 87353259) is 3-bromo-5-chloro-1,1-bis(trifluoromethylsulfonyl)pentane.
What is the SMILES notation for 3-bromo-5-chloro-1,1-bis(trifluoromethylsulfonyl)pentane?
The canonical SMILES for 3-bromo-5-chloro-1,1-bis(trifluoromethylsulfonyl)pentane is O=S(=O)(C(CC(Br)CCCl)S(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 3-bromo-5-chloro-1,1-bis(trifluoromethylsulfonyl)pentane?
The InChIKey is PAKBQRVBRSFGGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BrClF6O4S2/c8-4(1-2-9)3-5(20(16,17)6(10,11)12)21(18,19)7(13,14)15/h4-5H,1-3H2.
What are the key properties of 3-bromo-5-chloro-1,1-bis(trifluoromethylsulfonyl)pentane?
3-bromo-5-chloro-1,1-bis(trifluoromethylsulfonyl)pentane has a molecular weight of 449.62 g/mol, XLogP of 2.96, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-chloro-1,1-bis(trifluoromethylsulfonyl)pentane is sourced from PubChem (CID 87353259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).