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

C9H13F3O4S — CID 65441935

IUPAC2-[1-(3,3,3-trifluoropropylsulfonylmethyl)cyclopropyl]acetic acid
SMILESO=C(O)CC1(CS(=O)(=O)CCC(F)(F)F)CC1
InChIInChI=1S/C9H13F3O4S/c10-9(11,12)3-4-17(15,16)6-8(1-2-8)5-7(13)14/h1-6H2,(H,13,14)
InChIKeyHATZKVNDRJUQNH-UHFFFAOYSA-N
MW274.26 g/mol
LogP1.61
Rot. Bonds6

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

2-[1-(3,3,3-trifluoropropylsulfonylmethyl)cyclopropyl]acetic acid (PubChem CID 65441935) has the molecular formula C9H13F3O4S and a molecular weight of 274.26 g/mol. Its IUPAC name is 2-[1-(3,3,3-trifluoropropylsulfonylmethyl)cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-(3,3,3-trifluoropropylsulfonylmethyl)cyclopropyl]acetic acid
PubChem CID65441935
Molecular FormulaC9H13F3O4S
Molecular Weight274.26 g/mol
Exact Mass274.05
IUPAC Name2-[1-(3,3,3-trifluoropropylsulfonylmethyl)cyclopropyl]acetic acid
SMILESO=C(O)CC1(CS(=O)(=O)CCC(F)(F)F)CC1
InChIInChI=1S/C9H13F3O4S/c10-9(11,12)3-4-17(15,16)6-8(1-2-8)5-7(13)14/h1-6H2,(H,13,14)
InChIKeyHATZKVNDRJUQNH-UHFFFAOYSA-N
XLogP1.61
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.26
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,3,3-trifluoropropylsulfonylmethyl)cyclopropyl]acetic acid?
The IUPAC name of 2-[1-(3,3,3-trifluoropropylsulfonylmethyl)cyclopropyl]acetic acid (CID 65441935) is 2-[1-(3,3,3-trifluoropropylsulfonylmethyl)cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-(3,3,3-trifluoropropylsulfonylmethyl)cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-(3,3,3-trifluoropropylsulfonylmethyl)cyclopropyl]acetic acid is O=C(O)CC1(CS(=O)(=O)CCC(F)(F)F)CC1.
What is the InChIKey of 2-[1-(3,3,3-trifluoropropylsulfonylmethyl)cyclopropyl]acetic acid?
The InChIKey is HATZKVNDRJUQNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3O4S/c10-9(11,12)3-4-17(15,16)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-trifluoropropylsulfonylmethyl)cyclopropyl]acetic acid?
2-[1-(3,3,3-trifluoropropylsulfonylmethyl)cyclopropyl]acetic acid has a molecular weight of 274.26 g/mol, XLogP of 1.61, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,3,3-trifluoropropylsulfonylmethyl)cyclopropyl]acetic acid is sourced from PubChem (CID 65441935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).