[(2R,3R)-1-chloro-1,1-difluoro-3-(4-methylphenyl)sulfanylhex-5-en-2-yl] (2S)-2-phenylpropanoate

C22H23ClF2O2S — CID 23252923

IUPAC[(2R,3R)-1-chloro-1,1-difluoro-3-(4-methylphenyl)sulfanylhex-5-en-2-yl] (2S)-2-phenylpropanoate
SMILESC=CC[C@@H](Sc1ccc(C)cc1)[C@@H](OC(=O)[C@@H](C)c1ccccc1)C(F)(F)Cl
InChIInChI=1S/C22H23ClF2O2S/c1-4-8-19(28-18-13-11-15(2)12-14-18)20(22(23,24)25)27-21(26)16(3)17-9-6-5-7-10-17/h4-7,9-14,16,19-20H,1,8H2,2-3H3/t16-,19+,20+/m0/s1
InChIKeyMRXOYTRYKYCWPC-PWIZWCRZSA-N
MW424.94 g/mol
LogP6.58
Rot. Bonds9

About [(2R,3R)-1-chloro-1,1-difluoro-3-(4-methylphenyl)sulfanylhex-5-en-2-yl] (2S)-2-phenylpropanoate

[(2R,3R)-1-chloro-1,1-difluoro-3-(4-methylphenyl)sulfanylhex-5-en-2-yl] (2S)-2-phenylpropanoate (PubChem CID 23252923) has the molecular formula C22H23ClF2O2S and a molecular weight of 424.94 g/mol. Its IUPAC name is [(2R,3R)-1-chloro-1,1-difluoro-3-(4-methylphenyl)sulfanylhex-5-en-2-yl] (2S)-2-phenylpropanoate.

Molecular Properties

Compound Name[(2R,3R)-1-chloro-1,1-difluoro-3-(4-methylphenyl)sulfanylhex-5-en-2-yl] (2S)-2-phenylpropanoate
PubChem CID23252923
Molecular FormulaC22H23ClF2O2S
Molecular Weight424.94 g/mol
Exact Mass424.11
IUPAC Name[(2R,3R)-1-chloro-1,1-difluoro-3-(4-methylphenyl)sulfanylhex-5-en-2-yl] (2S)-2-phenylpropanoate
SMILESC=CC[C@@H](Sc1ccc(C)cc1)[C@@H](OC(=O)[C@@H](C)c1ccccc1)C(F)(F)Cl
InChIInChI=1S/C22H23ClF2O2S/c1-4-8-19(28-18-13-11-15(2)12-14-18)20(22(23,24)25)27-21(26)16(3)17-9-6-5-7-10-17/h4-7,9-14,16,19-20H,1,8H2,2-3H3/t16-,19+,20+/m0/s1
InChIKeyMRXOYTRYKYCWPC-PWIZWCRZSA-N
XLogP6.58
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.94
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-1-chloro-1,1-difluoro-3-(4-methylphenyl)sulfanylhex-5-en-2-yl] (2S)-2-phenylpropanoate?
The IUPAC name of [(2R,3R)-1-chloro-1,1-difluoro-3-(4-methylphenyl)sulfanylhex-5-en-2-yl] (2S)-2-phenylpropanoate (CID 23252923) is [(2R,3R)-1-chloro-1,1-difluoro-3-(4-methylphenyl)sulfanylhex-5-en-2-yl] (2S)-2-phenylpropanoate.
What is the SMILES notation for [(2R,3R)-1-chloro-1,1-difluoro-3-(4-methylphenyl)sulfanylhex-5-en-2-yl] (2S)-2-phenylpropanoate?
The canonical SMILES for [(2R,3R)-1-chloro-1,1-difluoro-3-(4-methylphenyl)sulfanylhex-5-en-2-yl] (2S)-2-phenylpropanoate is C=CC[C@@H](Sc1ccc(C)cc1)[C@@H](OC(=O)[C@@H](C)c1ccccc1)C(F)(F)Cl.
What is the InChIKey of [(2R,3R)-1-chloro-1,1-difluoro-3-(4-methylphenyl)sulfanylhex-5-en-2-yl] (2S)-2-phenylpropanoate?
The InChIKey is MRXOYTRYKYCWPC-PWIZWCRZSA-N. The full InChI is InChI=1S/C22H23ClF2O2S/c1-4-8-19(28-18-13-11-15(2)12-14-18)20(22(23,24)25)27-21(26)16(3)17-9-6-5-7-10-17/h4-7,9-14,16,19-20H,1,8H2,2-3H3/t16-,19+,20+/m0/s1.
What are the key properties of [(2R,3R)-1-chloro-1,1-difluoro-3-(4-methylphenyl)sulfanylhex-5-en-2-yl] (2S)-2-phenylpropanoate?
[(2R,3R)-1-chloro-1,1-difluoro-3-(4-methylphenyl)sulfanylhex-5-en-2-yl] (2S)-2-phenylpropanoate has a molecular weight of 424.94 g/mol, XLogP of 6.58, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-1-chloro-1,1-difluoro-3-(4-methylphenyl)sulfanylhex-5-en-2-yl] (2S)-2-phenylpropanoate is sourced from PubChem (CID 23252923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).