(1S,2S,3S)-2-(4-chlorophenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbaldehyde

C17H15ClO3S — CID 124745935

IUPAC(1S,2S,3S)-2-(4-chlorophenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbaldehyde
SMILESCc1ccc(S(=O)(=O)[C@@H]2[C@H](C=O)[C@H]2c2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H15ClO3S/c1-11-2-8-14(9-3-11)22(20,21)17-15(10-19)16(17)12-4-6-13(18)7-5-12/h2-10,15-17H,1H3/t15-,16-,17-/m1/s1
InChIKeyJEMOGBHFOPSGNU-BRWVUGGUSA-N
MW334.82 g/mol
LogP3.40
Rot. Bonds4

About (1S,2S,3S)-2-(4-chlorophenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbaldehyde

(1S,2S,3S)-2-(4-chlorophenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbaldehyde (PubChem CID 124745935) has the molecular formula C17H15ClO3S and a molecular weight of 334.82 g/mol. Its IUPAC name is (1S,2S,3S)-2-(4-chlorophenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbaldehyde.

Molecular Properties

Compound Name(1S,2S,3S)-2-(4-chlorophenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbaldehyde
PubChem CID124745935
Molecular FormulaC17H15ClO3S
Molecular Weight334.82 g/mol
Exact Mass334.04
IUPAC Name(1S,2S,3S)-2-(4-chlorophenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbaldehyde
SMILESCc1ccc(S(=O)(=O)[C@@H]2[C@H](C=O)[C@H]2c2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H15ClO3S/c1-11-2-8-14(9-3-11)22(20,21)17-15(10-19)16(17)12-4-6-13(18)7-5-12/h2-10,15-17H,1H3/t15-,16-,17-/m1/s1
InChIKeyJEMOGBHFOPSGNU-BRWVUGGUSA-N
XLogP3.40
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.82
LogP ≤ 53.40
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-(4-chlorophenyl)sulfonyl-3-(4-methylphenyl)cyclopropane-1-carbaldehyde
CID 124858670
2-(4-bromophenyl)-3-(4-chlorophenyl)sulfonylcyclopropane-1-carbaldehyde
CID 102569752
2-(4-chlorophenyl)sulfonyl-3-(4-ethylphenyl)cyclopropane-1-carbaldehyde
CID 102571010
[(1R,2S,3S)-2-(4-chlorophenyl)sulfonyl-3-(4-methylphenyl)cyclopropyl]methanol
CID 124858614
(1S,2S,3S)-2-(4-chlorophenyl)sulfonyl-3-(4-methylphenyl)cyclopropane-1-carbothioamide
CID 124858872
2-(4-chlorophenyl)-3-(4-chlorophenyl)sulfonylcyclopropan-1-amine
CID 102570777
(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
[(1S,2S,3S)-2-(4-methylphenyl)-3-(4-methylphenyl)sulfonylcyclopropyl]methanol
CID 124858397
2-(4-chlorophenyl)-3-(4-chlorophenyl)sulfonylcyclopropane-1-carbonitrile
CID 102570871
[2-(4-fluorophenyl)-3-(4-methylphenyl)sulfonylcyclopropyl]methanol
CID 102570681
[(1S,2S,3S)-2-(4-methylphenyl)-3-(4-methylphenyl)sulfonylcyclopropyl]methanamine
CID 124858189

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S)-2-(4-chlorophenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbaldehyde?
The IUPAC name of (1S,2S,3S)-2-(4-chlorophenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbaldehyde (CID 124745935) is (1S,2S,3S)-2-(4-chlorophenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbaldehyde.
What is the SMILES notation for (1S,2S,3S)-2-(4-chlorophenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbaldehyde?
The canonical SMILES for (1S,2S,3S)-2-(4-chlorophenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbaldehyde is Cc1ccc(S(=O)(=O)[C@@H]2[C@H](C=O)[C@H]2c2ccc(Cl)cc2)cc1.
What is the InChIKey of (1S,2S,3S)-2-(4-chlorophenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbaldehyde?
The InChIKey is JEMOGBHFOPSGNU-BRWVUGGUSA-N. The full InChI is InChI=1S/C17H15ClO3S/c1-11-2-8-14(9-3-11)22(20,21)17-15(10-19)16(17)12-4-6-13(18)7-5-12/h2-10,15-17H,1H3/t15-,16-,17-/m1/s1.
What are the key properties of (1S,2S,3S)-2-(4-chlorophenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbaldehyde?
(1S,2S,3S)-2-(4-chlorophenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbaldehyde has a molecular weight of 334.82 g/mol, XLogP of 3.40, 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-(4-chlorophenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbaldehyde is sourced from PubChem (CID 124745935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).