4-bromo-2-ethyl-6,6-bis(trifluoromethylsulfonyl)hexanoic acid

C10H13BrF6O6S2 — CID 88738793

IUPAC4-bromo-2-ethyl-6,6-bis(trifluoromethylsulfonyl)hexanoic acid
SMILESCCC(CC(Br)CC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C10H13BrF6O6S2/c1-2-5(8(18)19)3-6(11)4-7(24(20,21)9(12,13)14)25(22,23)10(15,16)17/h5-7H,2-4H2,1H3,(H,18,19)
InChIKeySJVBQYSPRHIASR-UHFFFAOYSA-N
MW487.23 g/mol
LogP2.84
Rot. Bonds8

About 4-bromo-2-ethyl-6,6-bis(trifluoromethylsulfonyl)hexanoic acid

4-bromo-2-ethyl-6,6-bis(trifluoromethylsulfonyl)hexanoic acid (PubChem CID 88738793) has the molecular formula C10H13BrF6O6S2 and a molecular weight of 487.23 g/mol. Its IUPAC name is 4-bromo-2-ethyl-6,6-bis(trifluoromethylsulfonyl)hexanoic acid.

Molecular Properties

Compound Name4-bromo-2-ethyl-6,6-bis(trifluoromethylsulfonyl)hexanoic acid
PubChem CID88738793
Molecular FormulaC10H13BrF6O6S2
Molecular Weight487.23 g/mol
Exact Mass485.92
IUPAC Name4-bromo-2-ethyl-6,6-bis(trifluoromethylsulfonyl)hexanoic acid
SMILESCCC(CC(Br)CC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C10H13BrF6O6S2/c1-2-5(8(18)19)3-6(11)4-7(24(20,21)9(12,13)14)25(22,23)10(15,16)17/h5-7H,2-4H2,1H3,(H,18,19)
InChIKeySJVBQYSPRHIASR-UHFFFAOYSA-N
XLogP2.84
TPSA105.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.23
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-5-chloro-1,1-bis(trifluoromethylsulfonyl)pentane
CID 87353259
1,1,1-trifluoro-2-(trifluoromethyl)-4,4-bis(trifluoromethylsulfonyl)butane
CID 139244923
1-(1,1,2,2,2-pentafluoroethylsulfonyl)-1-(trifluoromethylsulfonyl)pentan-3-ol
CID 88964966
2-ethyl-4-fluoropentanoic acid
CID 142907671
CID 87086045
CID 87086045
ethane;2-ethylbutanoic acid
CID 142229949
CID 123134376
CID 123134376
2,5-diethyl-3-methylhexanedioic acid
CID 173451438
(2R)-2-amino-4-ethylpentanedioic acid
CID 57469863
1-methylhenhectane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99-pentacontacarboxylic acid
CID 123247671
2-ethyl-5,5-difluorohexanoic acid
CID 126844332
magnesium;bis(2-ethylbutanoic acid);hydride
CID 174895693

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-ethyl-6,6-bis(trifluoromethylsulfonyl)hexanoic acid?
The IUPAC name of 4-bromo-2-ethyl-6,6-bis(trifluoromethylsulfonyl)hexanoic acid (CID 88738793) is 4-bromo-2-ethyl-6,6-bis(trifluoromethylsulfonyl)hexanoic acid.
What is the SMILES notation for 4-bromo-2-ethyl-6,6-bis(trifluoromethylsulfonyl)hexanoic acid?
The canonical SMILES for 4-bromo-2-ethyl-6,6-bis(trifluoromethylsulfonyl)hexanoic acid is CCC(CC(Br)CC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)C(=O)O.
What is the InChIKey of 4-bromo-2-ethyl-6,6-bis(trifluoromethylsulfonyl)hexanoic acid?
The InChIKey is SJVBQYSPRHIASR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrF6O6S2/c1-2-5(8(18)19)3-6(11)4-7(24(20,21)9(12,13)14)25(22,23)10(15,16)17/h5-7H,2-4H2,1H3,(H,18,19).
What are the key properties of 4-bromo-2-ethyl-6,6-bis(trifluoromethylsulfonyl)hexanoic acid?
4-bromo-2-ethyl-6,6-bis(trifluoromethylsulfonyl)hexanoic acid has a molecular weight of 487.23 g/mol, XLogP of 2.84, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-ethyl-6,6-bis(trifluoromethylsulfonyl)hexanoic acid is sourced from PubChem (CID 88738793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).