2-[1-(3,3,3-trifluoropropylsulfinylmethyl)cyclopropyl]acetic acid

C9H13F3O3S — CID 65442956

IUPAC2-[1-(3,3,3-trifluoropropylsulfinylmethyl)cyclopropyl]acetic acid
SMILESO=C(O)CC1(CS(=O)CCC(F)(F)F)CC1
InChIInChI=1S/C9H13F3O3S/c10-9(11,12)3-4-16(15)6-8(1-2-8)5-7(13)14/h1-6H2,(H,13,14)
InChIKeyQCLNONKBUBDQFU-UHFFFAOYSA-N
MW258.26 g/mol
LogP1.94
Rot. Bonds6

About 2-[1-(3,3,3-trifluoropropylsulfinylmethyl)cyclopropyl]acetic acid

2-[1-(3,3,3-trifluoropropylsulfinylmethyl)cyclopropyl]acetic acid (PubChem CID 65442956) has the molecular formula C9H13F3O3S and a molecular weight of 258.26 g/mol. Its IUPAC name is 2-[1-(3,3,3-trifluoropropylsulfinylmethyl)cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-(3,3,3-trifluoropropylsulfinylmethyl)cyclopropyl]acetic acid
PubChem CID65442956
Molecular FormulaC9H13F3O3S
Molecular Weight258.26 g/mol
Exact Mass258.05
IUPAC Name2-[1-(3,3,3-trifluoropropylsulfinylmethyl)cyclopropyl]acetic acid
SMILESO=C(O)CC1(CS(=O)CCC(F)(F)F)CC1
InChIInChI=1S/C9H13F3O3S/c10-9(11,12)3-4-16(15)6-8(1-2-8)5-7(13)14/h1-6H2,(H,13,14)
InChIKeyQCLNONKBUBDQFU-UHFFFAOYSA-N
XLogP1.94
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.26
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,3,3-trifluoropropylsulfinylmethyl)cyclopropyl]acetic acid?
The IUPAC name of 2-[1-(3,3,3-trifluoropropylsulfinylmethyl)cyclopropyl]acetic acid (CID 65442956) is 2-[1-(3,3,3-trifluoropropylsulfinylmethyl)cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-(3,3,3-trifluoropropylsulfinylmethyl)cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-(3,3,3-trifluoropropylsulfinylmethyl)cyclopropyl]acetic acid is O=C(O)CC1(CS(=O)CCC(F)(F)F)CC1.
What is the InChIKey of 2-[1-(3,3,3-trifluoropropylsulfinylmethyl)cyclopropyl]acetic acid?
The InChIKey is QCLNONKBUBDQFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3O3S/c10-9(11,12)3-4-16(15)6-8(1-2-8)5-7(13)14/h1-6H2,(H,13,14).
What are the key properties of 2-[1-(3,3,3-trifluoropropylsulfinylmethyl)cyclopropyl]acetic acid?
2-[1-(3,3,3-trifluoropropylsulfinylmethyl)cyclopropyl]acetic acid has a molecular weight of 258.26 g/mol, XLogP of 1.94, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,3,3-trifluoropropylsulfinylmethyl)cyclopropyl]acetic acid is sourced from PubChem (CID 65442956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).