2-[(1S,2R)-2-(trifluoromethyl)cyclopropyl]ethanesulfonic acid

C6H9F3O3S — CID 138752154

IUPAC2-[(1S,2R)-2-(trifluoromethyl)cyclopropyl]ethanesulfonic acid
SMILESO=S(=O)(O)CC[C@@H]1C[C@H]1C(F)(F)F
InChIInChI=1S/C6H9F3O3S/c7-6(8,9)5-3-4(5)1-2-13(10,11)12/h4-5H,1-3H2,(H,10,11,12)/t4-,5-/m1/s1
InChIKeyOTDSAUBPNVGRHS-RFZPGFLSSA-N
MW218.20 g/mol
LogP1.46
Rot. Bonds3

About 2-[(1S,2R)-2-(trifluoromethyl)cyclopropyl]ethanesulfonic acid

2-[(1S,2R)-2-(trifluoromethyl)cyclopropyl]ethanesulfonic acid (PubChem CID 138752154) has the molecular formula C6H9F3O3S and a molecular weight of 218.20 g/mol. Its IUPAC name is 2-[(1S,2R)-2-(trifluoromethyl)cyclopropyl]ethanesulfonic acid.

Molecular Properties

Compound Name2-[(1S,2R)-2-(trifluoromethyl)cyclopropyl]ethanesulfonic acid
PubChem CID138752154
Molecular FormulaC6H9F3O3S
Molecular Weight218.20 g/mol
Exact Mass218.02
IUPAC Name2-[(1S,2R)-2-(trifluoromethyl)cyclopropyl]ethanesulfonic acid
SMILESO=S(=O)(O)CC[C@@H]1C[C@H]1C(F)(F)F
InChIInChI=1S/C6H9F3O3S/c7-6(8,9)5-3-4(5)1-2-13(10,11)12/h4-5H,1-3H2,(H,10,11,12)/t4-,5-/m1/s1
InChIKeyOTDSAUBPNVGRHS-RFZPGFLSSA-N
XLogP1.46
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.20
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2R)-2-(trifluoromethyl)cyclopropyl]ethanesulfonic acid?
The IUPAC name of 2-[(1S,2R)-2-(trifluoromethyl)cyclopropyl]ethanesulfonic acid (CID 138752154) is 2-[(1S,2R)-2-(trifluoromethyl)cyclopropyl]ethanesulfonic acid.
What is the SMILES notation for 2-[(1S,2R)-2-(trifluoromethyl)cyclopropyl]ethanesulfonic acid?
The canonical SMILES for 2-[(1S,2R)-2-(trifluoromethyl)cyclopropyl]ethanesulfonic acid is O=S(=O)(O)CC[C@@H]1C[C@H]1C(F)(F)F.
What is the InChIKey of 2-[(1S,2R)-2-(trifluoromethyl)cyclopropyl]ethanesulfonic acid?
The InChIKey is OTDSAUBPNVGRHS-RFZPGFLSSA-N. The full InChI is InChI=1S/C6H9F3O3S/c7-6(8,9)5-3-4(5)1-2-13(10,11)12/h4-5H,1-3H2,(H,10,11,12)/t4-,5-/m1/s1.
What are the key properties of 2-[(1S,2R)-2-(trifluoromethyl)cyclopropyl]ethanesulfonic acid?
2-[(1S,2R)-2-(trifluoromethyl)cyclopropyl]ethanesulfonic acid has a molecular weight of 218.20 g/mol, XLogP of 1.46, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2R)-2-(trifluoromethyl)cyclopropyl]ethanesulfonic acid is sourced from PubChem (CID 138752154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).