(1S,2R,4R)-2-methoxy-4-[2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carbonitrile

C14H14F3NO3S — CID 68789400

IUPAC(1S,2R,4R)-2-methoxy-4-[2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carbonitrile
SMILESCO[C@@H]1C[C@H](S(=O)(=O)c2ccccc2C(F)(F)F)C[C@H]1C#N
InChIInChI=1S/C14H14F3NO3S/c1-21-12-7-10(6-9(12)8-18)22(19,20)13-5-3-2-4-11(13)14(15,16)17/h2-5,9-10,12H,6-7H2,1H3/t9-,10+,12+/m0/s1
InChIKeyKTRLSQHDURVVGV-HOSYDEDBSA-N
MW333.33 g/mol
LogP2.80
Rot. Bonds3

About (1S,2R,4R)-2-methoxy-4-[2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carbonitrile

(1S,2R,4R)-2-methoxy-4-[2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carbonitrile (PubChem CID 68789400) has the molecular formula C14H14F3NO3S and a molecular weight of 333.33 g/mol. Its IUPAC name is (1S,2R,4R)-2-methoxy-4-[2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carbonitrile.

Molecular Properties

Compound Name(1S,2R,4R)-2-methoxy-4-[2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carbonitrile
PubChem CID68789400
Molecular FormulaC14H14F3NO3S
Molecular Weight333.33 g/mol
Exact Mass333.06
IUPAC Name(1S,2R,4R)-2-methoxy-4-[2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carbonitrile
SMILESCO[C@@H]1C[C@H](S(=O)(=O)c2ccccc2C(F)(F)F)C[C@H]1C#N
InChIInChI=1S/C14H14F3NO3S/c1-21-12-7-10(6-9(12)8-18)22(19,20)13-5-3-2-4-11(13)14(15,16)17/h2-5,9-10,12H,6-7H2,1H3/t9-,10+,12+/m0/s1
InChIKeyKTRLSQHDURVVGV-HOSYDEDBSA-N
XLogP2.80
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.33
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R)-2-methoxy-4-[2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carbonitrile?
The IUPAC name of (1S,2R,4R)-2-methoxy-4-[2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carbonitrile (CID 68789400) is (1S,2R,4R)-2-methoxy-4-[2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carbonitrile.
What is the SMILES notation for (1S,2R,4R)-2-methoxy-4-[2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carbonitrile?
The canonical SMILES for (1S,2R,4R)-2-methoxy-4-[2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carbonitrile is CO[C@@H]1C[C@H](S(=O)(=O)c2ccccc2C(F)(F)F)C[C@H]1C#N.
What is the InChIKey of (1S,2R,4R)-2-methoxy-4-[2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carbonitrile?
The InChIKey is KTRLSQHDURVVGV-HOSYDEDBSA-N. The full InChI is InChI=1S/C14H14F3NO3S/c1-21-12-7-10(6-9(12)8-18)22(19,20)13-5-3-2-4-11(13)14(15,16)17/h2-5,9-10,12H,6-7H2,1H3/t9-,10+,12+/m0/s1.
What are the key properties of (1S,2R,4R)-2-methoxy-4-[2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carbonitrile?
(1S,2R,4R)-2-methoxy-4-[2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carbonitrile has a molecular weight of 333.33 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R)-2-methoxy-4-[2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carbonitrile is sourced from PubChem (CID 68789400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).