4-[(2R,3S)-3-(4-fluorophenyl)-7-methyl-2,3-dihydro-1,4-benzoxathiin-2-yl]phenol

C21H17FO2S — CID 59120752

IUPAC4-[(2R,3S)-3-(4-fluorophenyl)-7-methyl-2,3-dihydro-1,4-benzoxathiin-2-yl]phenol
SMILESCc1ccc2c(c1)O[C@H](c1ccc(O)cc1)[C@H](c1ccc(F)cc1)S2
InChIInChI=1S/C21H17FO2S/c1-13-2-11-19-18(12-13)24-20(14-5-9-17(23)10-6-14)21(25-19)15-3-7-16(22)8-4-15/h2-12,20-21,23H,1H3/t20-,21+/m1/s1
InChIKeyOUXOVSNTQLZRGO-RTWAWAEBSA-N
MW352.43 g/mol
LogP5.81
Rot. Bonds2

About 4-[(2R,3S)-3-(4-fluorophenyl)-7-methyl-2,3-dihydro-1,4-benzoxathiin-2-yl]phenol

4-[(2R,3S)-3-(4-fluorophenyl)-7-methyl-2,3-dihydro-1,4-benzoxathiin-2-yl]phenol (PubChem CID 59120752) has the molecular formula C21H17FO2S and a molecular weight of 352.43 g/mol. Its IUPAC name is 4-[(2R,3S)-3-(4-fluorophenyl)-7-methyl-2,3-dihydro-1,4-benzoxathiin-2-yl]phenol.

Molecular Properties

Compound Name4-[(2R,3S)-3-(4-fluorophenyl)-7-methyl-2,3-dihydro-1,4-benzoxathiin-2-yl]phenol
PubChem CID59120752
Molecular FormulaC21H17FO2S
Molecular Weight352.43 g/mol
Exact Mass352.09
IUPAC Name4-[(2R,3S)-3-(4-fluorophenyl)-7-methyl-2,3-dihydro-1,4-benzoxathiin-2-yl]phenol
SMILESCc1ccc2c(c1)O[C@H](c1ccc(O)cc1)[C@H](c1ccc(F)cc1)S2
InChIInChI=1S/C21H17FO2S/c1-13-2-11-19-18(12-13)24-20(14-5-9-17(23)10-6-14)21(25-19)15-3-7-16(22)8-4-15/h2-12,20-21,23H,1H3/t20-,21+/m1/s1
InChIKeyOUXOVSNTQLZRGO-RTWAWAEBSA-N
XLogP5.81
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.43
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(2R,3S)-3-(4-fluorophenyl)-7-methyl-2,3-dihydro-1,4-benzoxathiin-2-yl]phenol?
The IUPAC name of 4-[(2R,3S)-3-(4-fluorophenyl)-7-methyl-2,3-dihydro-1,4-benzoxathiin-2-yl]phenol (CID 59120752) is 4-[(2R,3S)-3-(4-fluorophenyl)-7-methyl-2,3-dihydro-1,4-benzoxathiin-2-yl]phenol.
What is the SMILES notation for 4-[(2R,3S)-3-(4-fluorophenyl)-7-methyl-2,3-dihydro-1,4-benzoxathiin-2-yl]phenol?
The canonical SMILES for 4-[(2R,3S)-3-(4-fluorophenyl)-7-methyl-2,3-dihydro-1,4-benzoxathiin-2-yl]phenol is Cc1ccc2c(c1)O[C@H](c1ccc(O)cc1)[C@H](c1ccc(F)cc1)S2.
What is the InChIKey of 4-[(2R,3S)-3-(4-fluorophenyl)-7-methyl-2,3-dihydro-1,4-benzoxathiin-2-yl]phenol?
The InChIKey is OUXOVSNTQLZRGO-RTWAWAEBSA-N. The full InChI is InChI=1S/C21H17FO2S/c1-13-2-11-19-18(12-13)24-20(14-5-9-17(23)10-6-14)21(25-19)15-3-7-16(22)8-4-15/h2-12,20-21,23H,1H3/t20-,21+/m1/s1.
What are the key properties of 4-[(2R,3S)-3-(4-fluorophenyl)-7-methyl-2,3-dihydro-1,4-benzoxathiin-2-yl]phenol?
4-[(2R,3S)-3-(4-fluorophenyl)-7-methyl-2,3-dihydro-1,4-benzoxathiin-2-yl]phenol has a molecular weight of 352.43 g/mol, XLogP of 5.81, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,3S)-3-(4-fluorophenyl)-7-methyl-2,3-dihydro-1,4-benzoxathiin-2-yl]phenol is sourced from PubChem (CID 59120752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).