(1R,2S,3R)-2-ethylsulfonyl-3-(4-fluorophenyl)-1-formylcyclopropane-1-carbonitrile

C13H12FNO3S — CID 129413074

IUPAC(1R,2S,3R)-2-ethylsulfonyl-3-(4-fluorophenyl)-1-formylcyclopropane-1-carbonitrile
SMILESCCS(=O)(=O)[C@H]1[C@H](c2ccc(F)cc2)[C@@]1(C#N)C=O
InChIInChI=1S/C13H12FNO3S/c1-2-19(17,18)12-11(13(12,7-15)8-16)9-3-5-10(14)6-4-9/h3-6,8,11-12H,2H2,1H3/t11-,12-,13+/m0/s1
InChIKeyZZGZMIFEYNRRPL-RWMBFGLXSA-N
MW281.31 g/mol
LogP1.44
Rot. Bonds4

About (1R,2S,3R)-2-ethylsulfonyl-3-(4-fluorophenyl)-1-formylcyclopropane-1-carbonitrile

(1R,2S,3R)-2-ethylsulfonyl-3-(4-fluorophenyl)-1-formylcyclopropane-1-carbonitrile (PubChem CID 129413074) has the molecular formula C13H12FNO3S and a molecular weight of 281.31 g/mol. Its IUPAC name is (1R,2S,3R)-2-ethylsulfonyl-3-(4-fluorophenyl)-1-formylcyclopropane-1-carbonitrile.

Molecular Properties

Compound Name(1R,2S,3R)-2-ethylsulfonyl-3-(4-fluorophenyl)-1-formylcyclopropane-1-carbonitrile
PubChem CID129413074
Molecular FormulaC13H12FNO3S
Molecular Weight281.31 g/mol
Exact Mass281.05
IUPAC Name(1R,2S,3R)-2-ethylsulfonyl-3-(4-fluorophenyl)-1-formylcyclopropane-1-carbonitrile
SMILESCCS(=O)(=O)[C@H]1[C@H](c2ccc(F)cc2)[C@@]1(C#N)C=O
InChIInChI=1S/C13H12FNO3S/c1-2-19(17,18)12-11(13(12,7-15)8-16)9-3-5-10(14)6-4-9/h3-6,8,11-12H,2H2,1H3/t11-,12-,13+/m0/s1
InChIKeyZZGZMIFEYNRRPL-RWMBFGLXSA-N
XLogP1.44
TPSA75.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R)-2-ethylsulfonyl-3-(4-fluorophenyl)-1-formylcyclopropane-1-carbonitrile?
The IUPAC name of (1R,2S,3R)-2-ethylsulfonyl-3-(4-fluorophenyl)-1-formylcyclopropane-1-carbonitrile (CID 129413074) is (1R,2S,3R)-2-ethylsulfonyl-3-(4-fluorophenyl)-1-formylcyclopropane-1-carbonitrile.
What is the SMILES notation for (1R,2S,3R)-2-ethylsulfonyl-3-(4-fluorophenyl)-1-formylcyclopropane-1-carbonitrile?
The canonical SMILES for (1R,2S,3R)-2-ethylsulfonyl-3-(4-fluorophenyl)-1-formylcyclopropane-1-carbonitrile is CCS(=O)(=O)[C@H]1[C@H](c2ccc(F)cc2)[C@@]1(C#N)C=O.
What is the InChIKey of (1R,2S,3R)-2-ethylsulfonyl-3-(4-fluorophenyl)-1-formylcyclopropane-1-carbonitrile?
The InChIKey is ZZGZMIFEYNRRPL-RWMBFGLXSA-N. The full InChI is InChI=1S/C13H12FNO3S/c1-2-19(17,18)12-11(13(12,7-15)8-16)9-3-5-10(14)6-4-9/h3-6,8,11-12H,2H2,1H3/t11-,12-,13+/m0/s1.
What are the key properties of (1R,2S,3R)-2-ethylsulfonyl-3-(4-fluorophenyl)-1-formylcyclopropane-1-carbonitrile?
(1R,2S,3R)-2-ethylsulfonyl-3-(4-fluorophenyl)-1-formylcyclopropane-1-carbonitrile has a molecular weight of 281.31 g/mol, XLogP of 1.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R)-2-ethylsulfonyl-3-(4-fluorophenyl)-1-formylcyclopropane-1-carbonitrile is sourced from PubChem (CID 129413074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).