3,3-dimethyl-5-(trifluoromethyl)-2-(3,3,3-trifluoropropylsulfonyl)heptanoic acid

C13H20F6O4S — CID 91186027

IUPAC3,3-dimethyl-5-(trifluoromethyl)-2-(3,3,3-trifluoropropylsulfonyl)heptanoic acid
SMILESCCC(CC(C)(C)C(C(=O)O)S(=O)(=O)CCC(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H20F6O4S/c1-4-8(13(17,18)19)7-11(2,3)9(10(20)21)24(22,23)6-5-12(14,15)16/h8-9H,4-7H2,1-3H3,(H,20,21)
InChIKeyWLJVILPDQUMXHL-UHFFFAOYSA-N
MW386.35 g/mol
LogP3.81
Rot. Bonds8

About 3,3-dimethyl-5-(trifluoromethyl)-2-(3,3,3-trifluoropropylsulfonyl)heptanoic acid

3,3-dimethyl-5-(trifluoromethyl)-2-(3,3,3-trifluoropropylsulfonyl)heptanoic acid (PubChem CID 91186027) has the molecular formula C13H20F6O4S and a molecular weight of 386.35 g/mol. Its IUPAC name is 3,3-dimethyl-5-(trifluoromethyl)-2-(3,3,3-trifluoropropylsulfonyl)heptanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-5-(trifluoromethyl)-2-(3,3,3-trifluoropropylsulfonyl)heptanoic acid
PubChem CID91186027
Molecular FormulaC13H20F6O4S
Molecular Weight386.35 g/mol
Exact Mass386.10
IUPAC Name3,3-dimethyl-5-(trifluoromethyl)-2-(3,3,3-trifluoropropylsulfonyl)heptanoic acid
SMILESCCC(CC(C)(C)C(C(=O)O)S(=O)(=O)CCC(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H20F6O4S/c1-4-8(13(17,18)19)7-11(2,3)9(10(20)21)24(22,23)6-5-12(14,15)16/h8-9H,4-7H2,1-3H3,(H,20,21)
InChIKeyWLJVILPDQUMXHL-UHFFFAOYSA-N
XLogP3.81
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.35
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5,5,6,6,7,7,7-Heptafluoro-2-propylsulfonylheptanoic acid
CID 57788353
2-Ethyl-5,5,6,6,6-pentafluoro-2-propylsulfonylhexanoic acid
CID 57788389
5,5,6,6,7,7,7-Heptafluoro-2-methyl-2-propylsulfonylheptanoic acid
CID 57788394
5,5,6,6,6-Pentafluoro-2-methyl-2-propylsulfonylhexanoic acid
CID 57788433
1-(Tert-butylsulfonylmethyl)-4,4-difluorocyclohexane-1-carboxylic acid
CID 58814866
Methyl 2-fluoro-5-(trifluoromethyl)-2-(3,3,3-trifluoropropylsulfonyl)heptanoate
CID 59378423
Methyl 5-trifluoromethyl-2-(3,3,3-trifluoropropylsulfonyl)heptanoate
CID 59378437
Methyl 5-(trifluoromethyl)-2-(3,3,3-trifluoropropylsulfonyl)octanoate
CID 59378440
Methyl 6-methyl-5-(trifluoromethyl)-2-(3,3,3-trifluoropropylsulfonyl)heptanoate
CID 59378448
Methyl 6,6-dimethyl-5-trifluoromethyl-2-(3,3,3-trifluoropropylsulfonyl)heptanoate
CID 59378450
5,5,6,6,6-Pentafluoro-2-methyl-2-(3,3,3-trifluoropropylsulfonyl)hexanoic acid
CID 86632847
2-Ethyl-5,5,6,6,6-pentafluoro-2-(3,3,3-trifluoropropylsulfonyl)hexanoic acid
CID 86632848

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-5-(trifluoromethyl)-2-(3,3,3-trifluoropropylsulfonyl)heptanoic acid?
The IUPAC name of 3,3-dimethyl-5-(trifluoromethyl)-2-(3,3,3-trifluoropropylsulfonyl)heptanoic acid (CID 91186027) is 3,3-dimethyl-5-(trifluoromethyl)-2-(3,3,3-trifluoropropylsulfonyl)heptanoic acid.
What is the SMILES notation for 3,3-dimethyl-5-(trifluoromethyl)-2-(3,3,3-trifluoropropylsulfonyl)heptanoic acid?
The canonical SMILES for 3,3-dimethyl-5-(trifluoromethyl)-2-(3,3,3-trifluoropropylsulfonyl)heptanoic acid is CCC(CC(C)(C)C(C(=O)O)S(=O)(=O)CCC(F)(F)F)C(F)(F)F.
What is the InChIKey of 3,3-dimethyl-5-(trifluoromethyl)-2-(3,3,3-trifluoropropylsulfonyl)heptanoic acid?
The InChIKey is WLJVILPDQUMXHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F6O4S/c1-4-8(13(17,18)19)7-11(2,3)9(10(20)21)24(22,23)6-5-12(14,15)16/h8-9H,4-7H2,1-3H3,(H,20,21).
What are the key properties of 3,3-dimethyl-5-(trifluoromethyl)-2-(3,3,3-trifluoropropylsulfonyl)heptanoic acid?
3,3-dimethyl-5-(trifluoromethyl)-2-(3,3,3-trifluoropropylsulfonyl)heptanoic acid has a molecular weight of 386.35 g/mol, XLogP of 3.81, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-5-(trifluoromethyl)-2-(3,3,3-trifluoropropylsulfonyl)heptanoic acid is sourced from PubChem (CID 91186027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).