(1R,2S,3R)-2-(3-fluorophenyl)-1-formyl-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile

C18H14FNO3S — CID 124747386

IUPAC(1R,2S,3R)-2-(3-fluorophenyl)-1-formyl-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile
SMILESCc1ccc(S(=O)(=O)[C@@H]2[C@@H](c3cccc(F)c3)[C@@]2(C#N)C=O)cc1
InChIInChI=1S/C18H14FNO3S/c1-12-5-7-15(8-6-12)24(22,23)17-16(18(17,10-20)11-21)13-3-2-4-14(19)9-13/h2-9,11,16-17H,1H3/t16-,17-,18-/m1/s1
InChIKeyRNWORIGFUVXEMI-KZNAEPCWSA-N
MW343.38 g/mol
LogP2.78
Rot. Bonds4

About (1R,2S,3R)-2-(3-fluorophenyl)-1-formyl-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile

(1R,2S,3R)-2-(3-fluorophenyl)-1-formyl-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile (PubChem CID 124747386) has the molecular formula C18H14FNO3S and a molecular weight of 343.38 g/mol. Its IUPAC name is (1R,2S,3R)-2-(3-fluorophenyl)-1-formyl-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile.

Molecular Properties

Compound Name(1R,2S,3R)-2-(3-fluorophenyl)-1-formyl-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile
PubChem CID124747386
Molecular FormulaC18H14FNO3S
Molecular Weight343.38 g/mol
Exact Mass343.07
IUPAC Name(1R,2S,3R)-2-(3-fluorophenyl)-1-formyl-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile
SMILESCc1ccc(S(=O)(=O)[C@@H]2[C@@H](c3cccc(F)c3)[C@@]2(C#N)C=O)cc1
InChIInChI=1S/C18H14FNO3S/c1-12-5-7-15(8-6-12)24(22,23)17-16(18(17,10-20)11-21)13-3-2-4-14(19)9-13/h2-9,11,16-17H,1H3/t16-,17-,18-/m1/s1
InChIKeyRNWORIGFUVXEMI-KZNAEPCWSA-N
XLogP2.78
TPSA75.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1R,2R,3R)-2-(3-fluorophenyl)-1-(hydroxymethyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile
CID 124675684
(1S,2R,3S)-2-(benzenesulfonyl)-1-formyl-3-phenylcyclopropane-1-carbonitrile
CID 124859295
1-(ethoxymethyl)-2-(3-fluorophenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile
CID 102570416
(1S,2R,3S)-2-(4-chlorophenyl)sulfonyl-3-(4-ethylphenyl)-1-formylcyclopropane-1-carbonitrile
CID 124857263
(1S,2R,3R)-2-(benzenesulfonyl)-3-(3-fluorophenyl)-1-(hydroxymethyl)cyclopropane-1-carbonitrile
CID 124858850
tert-butyl N-[2-(3-fluorophenyl)-1-formyl-3-(4-methylphenyl)sulfonylcyclopropyl]carbamate
CID 102571023
(1R,2R,3S)-1-amino-2-(4-chlorophenyl)sulfonyl-3-(3-fluorophenyl)cyclopropane-1-carbonitrile
CID 124748637
2-(benzenesulfonyl)-1-(ethoxymethyl)-3-(3-fluorophenyl)cyclopropane-1-carbonitrile
CID 102570415
2-(4-chlorophenyl)sulfonyl-1-formyl-3-(4-methoxyphenyl)cyclopropane-1-carbonitrile
CID 102569369
ethyl (1R,2R,3R)-1-(aminomethyl)-2-(3-fluorophenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate
CID 124746247
(1R,2R,3R)-2-(3-chlorophenyl)-3-ethylsulfonyl-1-formylcyclopropane-1-carbonitrile
CID 124675700
2-(3-fluorophenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylic acid
CID 102570368

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R)-2-(3-fluorophenyl)-1-formyl-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile?
The IUPAC name of (1R,2S,3R)-2-(3-fluorophenyl)-1-formyl-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile (CID 124747386) is (1R,2S,3R)-2-(3-fluorophenyl)-1-formyl-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile.
What is the SMILES notation for (1R,2S,3R)-2-(3-fluorophenyl)-1-formyl-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile?
The canonical SMILES for (1R,2S,3R)-2-(3-fluorophenyl)-1-formyl-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile is Cc1ccc(S(=O)(=O)[C@@H]2[C@@H](c3cccc(F)c3)[C@@]2(C#N)C=O)cc1.
What is the InChIKey of (1R,2S,3R)-2-(3-fluorophenyl)-1-formyl-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile?
The InChIKey is RNWORIGFUVXEMI-KZNAEPCWSA-N. The full InChI is InChI=1S/C18H14FNO3S/c1-12-5-7-15(8-6-12)24(22,23)17-16(18(17,10-20)11-21)13-3-2-4-14(19)9-13/h2-9,11,16-17H,1H3/t16-,17-,18-/m1/s1.
What are the key properties of (1R,2S,3R)-2-(3-fluorophenyl)-1-formyl-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile?
(1R,2S,3R)-2-(3-fluorophenyl)-1-formyl-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile has a molecular weight of 343.38 g/mol, XLogP of 2.78, 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-(3-fluorophenyl)-1-formyl-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile is sourced from PubChem (CID 124747386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).