trans-(1S,3R)-3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)cyclohexane-1-carbaldehyde

C19H17ClF2O3S — CID 58770267

IUPACtrans-(1S,3R)-3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)cyclohexane-1-carbaldehyde
SMILESO=C[C@H]1CCC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)C1
InChIInChI=1S/C19H17ClF2O3S/c20-14-3-6-16(7-4-14)26(24,25)19(9-1-2-13(11-19)12-23)17-10-15(21)5-8-18(17)22/h3-8,10,12-13H,1-2,9,11H2/t13-,19+/m0/s1
InChIKeyMRNWWQISTSVGSE-ORAYPTAESA-N
MW398.86 g/mol
LogP4.68
Rot. Bonds4

About trans-(1S,3R)-3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)cyclohexane-1-carbaldehyde

trans-(1S,3R)-3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)cyclohexane-1-carbaldehyde (PubChem CID 58770267) has the molecular formula C19H17ClF2O3S and a molecular weight of 398.86 g/mol. Its IUPAC name is trans-(1S,3R)-3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)cyclohexane-1-carbaldehyde.

Molecular Properties

Compound Nametrans-(1S,3R)-3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)cyclohexane-1-carbaldehyde
PubChem CID58770267
Molecular FormulaC19H17ClF2O3S
Molecular Weight398.86 g/mol
Exact Mass398.06
IUPAC Nametrans-(1S,3R)-3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)cyclohexane-1-carbaldehyde
SMILESO=C[C@H]1CCC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)C1
InChIInChI=1S/C19H17ClF2O3S/c20-14-3-6-16(7-4-14)26(24,25)19(9-1-2-13(11-19)12-23)17-10-15(21)5-8-18(17)22/h3-8,10,12-13H,1-2,9,11H2/t13-,19+/m0/s1
InChIKeyMRNWWQISTSVGSE-ORAYPTAESA-N
XLogP4.68
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.86
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,3R)-3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)cyclohexane-1-carbaldehyde?
The IUPAC name of trans-(1S,3R)-3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)cyclohexane-1-carbaldehyde (CID 58770267) is trans-(1S,3R)-3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)cyclohexane-1-carbaldehyde.
What is the SMILES notation for trans-(1S,3R)-3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)cyclohexane-1-carbaldehyde?
The canonical SMILES for trans-(1S,3R)-3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)cyclohexane-1-carbaldehyde is O=C[C@H]1CCC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)C1.
What is the InChIKey of trans-(1S,3R)-3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)cyclohexane-1-carbaldehyde?
The InChIKey is MRNWWQISTSVGSE-ORAYPTAESA-N. The full InChI is InChI=1S/C19H17ClF2O3S/c20-14-3-6-16(7-4-14)26(24,25)19(9-1-2-13(11-19)12-23)17-10-15(21)5-8-18(17)22/h3-8,10,12-13H,1-2,9,11H2/t13-,19+/m0/s1.
What are the key properties of trans-(1S,3R)-3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)cyclohexane-1-carbaldehyde?
trans-(1S,3R)-3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)cyclohexane-1-carbaldehyde has a molecular weight of 398.86 g/mol, XLogP of 4.68, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3R)-3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)cyclohexane-1-carbaldehyde is sourced from PubChem (CID 58770267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).