cis-(1S,2R)-2-(4-methylphenyl)sulfonylcyclopropane-1-carbaldehyde

C11H12O3S — CID 89149050

IUPACcis-(1S,2R)-2-(4-methylphenyl)sulfonylcyclopropane-1-carbaldehyde
SMILESCc1ccc(S(=O)(=O)[C@@H]2C[C@H]2C=O)cc1
InChIInChI=1S/C11H12O3S/c1-8-2-4-10(5-3-8)15(13,14)11-6-9(11)7-12/h2-5,7,9,11H,6H2,1H3/t9-,11+/m0/s1
InChIKeyZOKJHZWUXBBWLS-GXSJLCMTSA-N
MW224.28 g/mol
LogP1.36
Rot. Bonds3

About cis-(1S,2R)-2-(4-methylphenyl)sulfonylcyclopropane-1-carbaldehyde

cis-(1S,2R)-2-(4-methylphenyl)sulfonylcyclopropane-1-carbaldehyde (PubChem CID 89149050) has the molecular formula C11H12O3S and a molecular weight of 224.28 g/mol. Its IUPAC name is cis-(1S,2R)-2-(4-methylphenyl)sulfonylcyclopropane-1-carbaldehyde.

Molecular Properties

Compound Namecis-(1S,2R)-2-(4-methylphenyl)sulfonylcyclopropane-1-carbaldehyde
PubChem CID89149050
Molecular FormulaC11H12O3S
Molecular Weight224.28 g/mol
Exact Mass224.05
IUPAC Namecis-(1S,2R)-2-(4-methylphenyl)sulfonylcyclopropane-1-carbaldehyde
SMILESCc1ccc(S(=O)(=O)[C@@H]2C[C@H]2C=O)cc1
InChIInChI=1S/C11H12O3S/c1-8-2-4-10(5-3-8)15(13,14)11-6-9(11)7-12/h2-5,7,9,11H,6H2,1H3/t9-,11+/m0/s1
InChIKeyZOKJHZWUXBBWLS-GXSJLCMTSA-N
XLogP1.36
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 51.36
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

trans-(1R,2R)-2-(benzenesulfonyl)cyclopropane-1-carbaldehyde
CID 99999364
[(1R,2S)-2-(4-methylphenyl)sulfonylcyclopropyl]methanamine
CID 99999683
(1R,2S,4S)-2-(4-methylphenyl)sulfonylbicyclo[2.2.1]heptane
CID 102426584
cis-(1R,2S)-2-(4-methylphenyl)sulfonylcyclopropane-1-carbothioamide
CID 99999892
trans-(1R,2R)-2-(4-methylphenyl)sulfonylcyclopentan-1-ol
CID 13212964
1-(2-iodocyclopentyl)sulfonyl-4-methylbenzene
CID 12556444
4-methyl-N-[(1R,2R)-2-(4-methylphenyl)sulfonylcyclohexyl]benzenesulfonamide
CID 25015867
cis-(1R,2R)-2-(4-methylphenyl)cyclopropane-1-carbaldehyde
CID 45083364
1-methyl-4-(4-methylcyclohexa-2,4-dien-1-yl)sulfonylbenzene
CID 13404328
2-methyl-3-(4-methylphenyl)sulfonylcyclopentan-1-amine
CID 64906105
ethane;2-(4-methylphenyl)cyclopropane-1-carbaldehyde
CID 142479351
4-ethyl-2-(4-methylphenyl)sulfonylcyclohexane-1-carbonitrile
CID 64689734

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-(4-methylphenyl)sulfonylcyclopropane-1-carbaldehyde?
The IUPAC name of cis-(1S,2R)-2-(4-methylphenyl)sulfonylcyclopropane-1-carbaldehyde (CID 89149050) is cis-(1S,2R)-2-(4-methylphenyl)sulfonylcyclopropane-1-carbaldehyde.
What is the SMILES notation for cis-(1S,2R)-2-(4-methylphenyl)sulfonylcyclopropane-1-carbaldehyde?
The canonical SMILES for cis-(1S,2R)-2-(4-methylphenyl)sulfonylcyclopropane-1-carbaldehyde is Cc1ccc(S(=O)(=O)[C@@H]2C[C@H]2C=O)cc1.
What is the InChIKey of cis-(1S,2R)-2-(4-methylphenyl)sulfonylcyclopropane-1-carbaldehyde?
The InChIKey is ZOKJHZWUXBBWLS-GXSJLCMTSA-N. The full InChI is InChI=1S/C11H12O3S/c1-8-2-4-10(5-3-8)15(13,14)11-6-9(11)7-12/h2-5,7,9,11H,6H2,1H3/t9-,11+/m0/s1.
What are the key properties of cis-(1S,2R)-2-(4-methylphenyl)sulfonylcyclopropane-1-carbaldehyde?
cis-(1S,2R)-2-(4-methylphenyl)sulfonylcyclopropane-1-carbaldehyde has a molecular weight of 224.28 g/mol, XLogP of 1.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-(4-methylphenyl)sulfonylcyclopropane-1-carbaldehyde is sourced from PubChem (CID 89149050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).