(4S,5R)-3-(3,5-dichloro-2,4,6-trimethylphenyl)-5-(fluoromethyl)-5-methoxy-4-[(R)-(4-methylphenyl)sulfinyl]-4H-1,2-oxazole

C21H22Cl2FNO3S — CID 15643601

IUPAC(4S,5R)-3-(3,5-dichloro-2,4,6-trimethylphenyl)-5-(fluoromethyl)-5-methoxy-4-[(R)-(4-methylphenyl)sulfinyl]-4H-1,2-oxazole
SMILESCO[C@]1(CF)ON=C(c2c(C)c(Cl)c(C)c(Cl)c2C)[C@@H]1[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C21H22Cl2FNO3S/c1-11-6-8-15(9-7-11)29(26)20-19(25-28-21(20,10-24)27-5)16-12(2)17(22)14(4)18(23)13(16)3/h6-9,20H,10H2,1-5H3/t20-,21+,29-/m0/s1
InChIKeyALHYBOLIKMVMSU-FONBTEPMSA-N
MW458.38 g/mol
LogP5.45
Rot. Bonds5

About (4S,5R)-3-(3,5-dichloro-2,4,6-trimethylphenyl)-5-(fluoromethyl)-5-methoxy-4-[(R)-(4-methylphenyl)sulfinyl]-4H-1,2-oxazole

(4S,5R)-3-(3,5-dichloro-2,4,6-trimethylphenyl)-5-(fluoromethyl)-5-methoxy-4-[(R)-(4-methylphenyl)sulfinyl]-4H-1,2-oxazole (PubChem CID 15643601) has the molecular formula C21H22Cl2FNO3S and a molecular weight of 458.38 g/mol. Its IUPAC name is (4S,5R)-3-(3,5-dichloro-2,4,6-trimethylphenyl)-5-(fluoromethyl)-5-methoxy-4-[(R)-(4-methylphenyl)sulfinyl]-4H-1,2-oxazole.

Molecular Properties

Compound Name(4S,5R)-3-(3,5-dichloro-2,4,6-trimethylphenyl)-5-(fluoromethyl)-5-methoxy-4-[(R)-(4-methylphenyl)sulfinyl]-4H-1,2-oxazole
PubChem CID15643601
Molecular FormulaC21H22Cl2FNO3S
Molecular Weight458.38 g/mol
Exact Mass457.07
IUPAC Name(4S,5R)-3-(3,5-dichloro-2,4,6-trimethylphenyl)-5-(fluoromethyl)-5-methoxy-4-[(R)-(4-methylphenyl)sulfinyl]-4H-1,2-oxazole
SMILESCO[C@]1(CF)ON=C(c2c(C)c(Cl)c(C)c(Cl)c2C)[C@@H]1[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C21H22Cl2FNO3S/c1-11-6-8-15(9-7-11)29(26)20-19(25-28-21(20,10-24)27-5)16-12(2)17(22)14(4)18(23)13(16)3/h6-9,20H,10H2,1-5H3/t20-,21+,29-/m0/s1
InChIKeyALHYBOLIKMVMSU-FONBTEPMSA-N
XLogP5.45
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.38
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-3-(3,5-dichloro-2,4,6-trimethylphenyl)-5-(fluoromethyl)-5-methoxy-4-[(R)-(4-methylphenyl)sulfinyl]-4H-1,2-oxazole?
The IUPAC name of (4S,5R)-3-(3,5-dichloro-2,4,6-trimethylphenyl)-5-(fluoromethyl)-5-methoxy-4-[(R)-(4-methylphenyl)sulfinyl]-4H-1,2-oxazole (CID 15643601) is (4S,5R)-3-(3,5-dichloro-2,4,6-trimethylphenyl)-5-(fluoromethyl)-5-methoxy-4-[(R)-(4-methylphenyl)sulfinyl]-4H-1,2-oxazole.
What is the SMILES notation for (4S,5R)-3-(3,5-dichloro-2,4,6-trimethylphenyl)-5-(fluoromethyl)-5-methoxy-4-[(R)-(4-methylphenyl)sulfinyl]-4H-1,2-oxazole?
The canonical SMILES for (4S,5R)-3-(3,5-dichloro-2,4,6-trimethylphenyl)-5-(fluoromethyl)-5-methoxy-4-[(R)-(4-methylphenyl)sulfinyl]-4H-1,2-oxazole is CO[C@]1(CF)ON=C(c2c(C)c(Cl)c(C)c(Cl)c2C)[C@@H]1[S@@](=O)c1ccc(C)cc1.
What is the InChIKey of (4S,5R)-3-(3,5-dichloro-2,4,6-trimethylphenyl)-5-(fluoromethyl)-5-methoxy-4-[(R)-(4-methylphenyl)sulfinyl]-4H-1,2-oxazole?
The InChIKey is ALHYBOLIKMVMSU-FONBTEPMSA-N. The full InChI is InChI=1S/C21H22Cl2FNO3S/c1-11-6-8-15(9-7-11)29(26)20-19(25-28-21(20,10-24)27-5)16-12(2)17(22)14(4)18(23)13(16)3/h6-9,20H,10H2,1-5H3/t20-,21+,29-/m0/s1.
What are the key properties of (4S,5R)-3-(3,5-dichloro-2,4,6-trimethylphenyl)-5-(fluoromethyl)-5-methoxy-4-[(R)-(4-methylphenyl)sulfinyl]-4H-1,2-oxazole?
(4S,5R)-3-(3,5-dichloro-2,4,6-trimethylphenyl)-5-(fluoromethyl)-5-methoxy-4-[(R)-(4-methylphenyl)sulfinyl]-4H-1,2-oxazole has a molecular weight of 458.38 g/mol, XLogP of 5.45, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-3-(3,5-dichloro-2,4,6-trimethylphenyl)-5-(fluoromethyl)-5-methoxy-4-[(R)-(4-methylphenyl)sulfinyl]-4H-1,2-oxazole is sourced from PubChem (CID 15643601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).