(1S,2S,3S)-2-ethylsulfonyl-3-(4-fluorophenyl)cyclopropane-1-carbaldehyde

C12H13FO3S — CID 124748534

IUPAC(1S,2S,3S)-2-ethylsulfonyl-3-(4-fluorophenyl)cyclopropane-1-carbaldehyde
SMILESCCS(=O)(=O)[C@@H]1[C@H](C=O)[C@H]1c1ccc(F)cc1
InChIInChI=1S/C12H13FO3S/c1-2-17(15,16)12-10(7-14)11(12)8-3-5-9(13)6-4-8/h3-7,10-12H,2H2,1H3/t10-,11-,12-/m1/s1
InChIKeyYBBDUTHAQPKKSK-IJLUTSLNSA-N
MW256.30 g/mol
LogP1.54
Rot. Bonds4

About (1S,2S,3S)-2-ethylsulfonyl-3-(4-fluorophenyl)cyclopropane-1-carbaldehyde

(1S,2S,3S)-2-ethylsulfonyl-3-(4-fluorophenyl)cyclopropane-1-carbaldehyde (PubChem CID 124748534) has the molecular formula C12H13FO3S and a molecular weight of 256.30 g/mol. Its IUPAC name is (1S,2S,3S)-2-ethylsulfonyl-3-(4-fluorophenyl)cyclopropane-1-carbaldehyde.

Molecular Properties

Compound Name(1S,2S,3S)-2-ethylsulfonyl-3-(4-fluorophenyl)cyclopropane-1-carbaldehyde
PubChem CID124748534
Molecular FormulaC12H13FO3S
Molecular Weight256.30 g/mol
Exact Mass256.06
IUPAC Name(1S,2S,3S)-2-ethylsulfonyl-3-(4-fluorophenyl)cyclopropane-1-carbaldehyde
SMILESCCS(=O)(=O)[C@@H]1[C@H](C=O)[C@H]1c1ccc(F)cc1
InChIInChI=1S/C12H13FO3S/c1-2-17(15,16)12-10(7-14)11(12)8-3-5-9(13)6-4-8/h3-7,10-12H,2H2,1H3/t10-,11-,12-/m1/s1
InChIKeyYBBDUTHAQPKKSK-IJLUTSLNSA-N
XLogP1.54
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S,2S,3S)-2-(benzenesulfonyl)-3-(4-fluorophenyl)cyclopropane-1-carbaldehyde
CID 124675771
(1R,2S,3S)-2-(benzenesulfonyl)-3-(4-fluorophenyl)cyclopropane-1-carbaldehyde
CID 129413121
(1R,2S,3R)-2-ethylsulfonyl-3-(4-fluorophenyl)-1-formylcyclopropane-1-carbonitrile
CID 129413074
[2-(4-fluorophenyl)-3-(4-methylphenyl)sulfonylcyclopropyl]methanol
CID 102570681
2-(4-ethylphenyl)-3-ethylsulfonylcyclopropan-1-amine
CID 102570488
[(1S,2S,3S)-2-ethylsulfonyl-3-phenylcyclopropyl]methanol
CID 124746466
4,5,9,10-tetrakis(4-fluorophenyl)tricyclo[6.2.0.03,6]decane-2,7-dione
CID 122374958
(1R,2R,3S)-2-(benzenesulfonyl)-3-(4-fluorophenyl)cyclopropan-1-amine
CID 124745711
2-(4-bromophenyl)-3-(4-chlorophenyl)sulfonylcyclopropane-1-carbaldehyde
CID 102569752
4-fluoroaniline;propanal
CID 143106695
(1S,2S,3S)-2-ethylsulfonyl-3-(4-methylphenyl)cyclopropane-1-carbothioamide
CID 124858647
(1R,2R,3S)-2-ethylsulfonyl-3-(4-fluorophenyl)-1-(hydroxymethyl)cyclopropane-1-carbonitrile
CID 124675669

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S)-2-ethylsulfonyl-3-(4-fluorophenyl)cyclopropane-1-carbaldehyde?
The IUPAC name of (1S,2S,3S)-2-ethylsulfonyl-3-(4-fluorophenyl)cyclopropane-1-carbaldehyde (CID 124748534) is (1S,2S,3S)-2-ethylsulfonyl-3-(4-fluorophenyl)cyclopropane-1-carbaldehyde.
What is the SMILES notation for (1S,2S,3S)-2-ethylsulfonyl-3-(4-fluorophenyl)cyclopropane-1-carbaldehyde?
The canonical SMILES for (1S,2S,3S)-2-ethylsulfonyl-3-(4-fluorophenyl)cyclopropane-1-carbaldehyde is CCS(=O)(=O)[C@@H]1[C@H](C=O)[C@H]1c1ccc(F)cc1.
What is the InChIKey of (1S,2S,3S)-2-ethylsulfonyl-3-(4-fluorophenyl)cyclopropane-1-carbaldehyde?
The InChIKey is YBBDUTHAQPKKSK-IJLUTSLNSA-N. The full InChI is InChI=1S/C12H13FO3S/c1-2-17(15,16)12-10(7-14)11(12)8-3-5-9(13)6-4-8/h3-7,10-12H,2H2,1H3/t10-,11-,12-/m1/s1.
What are the key properties of (1S,2S,3S)-2-ethylsulfonyl-3-(4-fluorophenyl)cyclopropane-1-carbaldehyde?
(1S,2S,3S)-2-ethylsulfonyl-3-(4-fluorophenyl)cyclopropane-1-carbaldehyde has a molecular weight of 256.30 g/mol, XLogP of 1.54, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S)-2-ethylsulfonyl-3-(4-fluorophenyl)cyclopropane-1-carbaldehyde is sourced from PubChem (CID 124748534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).