2-(3,3,3-trifluoropropylsulfinyl)hexanoic acid

C9H15F3O3S — CID 87341117

IUPAC2-(3,3,3-trifluoropropylsulfinyl)hexanoic acid
SMILESCCCCC(C(=O)O)S(=O)CCC(F)(F)F
InChIInChI=1S/C9H15F3O3S/c1-2-3-4-7(8(13)14)16(15)6-5-9(10,11)12/h7H,2-6H2,1H3,(H,13,14)
InChIKeyYXQVXALWQUDMSG-UHFFFAOYSA-N
MW260.28 g/mol
LogP2.33
Rot. Bonds7

About 2-(3,3,3-trifluoropropylsulfinyl)hexanoic acid

2-(3,3,3-trifluoropropylsulfinyl)hexanoic acid (PubChem CID 87341117) has the molecular formula C9H15F3O3S and a molecular weight of 260.28 g/mol. Its IUPAC name is 2-(3,3,3-trifluoropropylsulfinyl)hexanoic acid.

Molecular Properties

Compound Name2-(3,3,3-trifluoropropylsulfinyl)hexanoic acid
PubChem CID87341117
Molecular FormulaC9H15F3O3S
Molecular Weight260.28 g/mol
Exact Mass260.07
IUPAC Name2-(3,3,3-trifluoropropylsulfinyl)hexanoic acid
SMILESCCCCC(C(=O)O)S(=O)CCC(F)(F)F
InChIInChI=1S/C9H15F3O3S/c1-2-3-4-7(8(13)14)16(15)6-5-9(10,11)12/h7H,2-6H2,1H3,(H,13,14)
InChIKeyYXQVXALWQUDMSG-UHFFFAOYSA-N
XLogP2.33
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.28
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3,3-trifluoropropylsulfinyl)hexanoic acid?
The IUPAC name of 2-(3,3,3-trifluoropropylsulfinyl)hexanoic acid (CID 87341117) is 2-(3,3,3-trifluoropropylsulfinyl)hexanoic acid.
What is the SMILES notation for 2-(3,3,3-trifluoropropylsulfinyl)hexanoic acid?
The canonical SMILES for 2-(3,3,3-trifluoropropylsulfinyl)hexanoic acid is CCCCC(C(=O)O)S(=O)CCC(F)(F)F.
What is the InChIKey of 2-(3,3,3-trifluoropropylsulfinyl)hexanoic acid?
The InChIKey is YXQVXALWQUDMSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3O3S/c1-2-3-4-7(8(13)14)16(15)6-5-9(10,11)12/h7H,2-6H2,1H3,(H,13,14).
What are the key properties of 2-(3,3,3-trifluoropropylsulfinyl)hexanoic acid?
2-(3,3,3-trifluoropropylsulfinyl)hexanoic acid has a molecular weight of 260.28 g/mol, XLogP of 2.33, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3,3-trifluoropropylsulfinyl)hexanoic acid is sourced from PubChem (CID 87341117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).