4-[(2R,3S)-5-fluoro-7-methyl-3-(4-tritiooxyphenyl)-2,3-dihydro-1,4-benzoxathiin-2-yl]phenol

C21H17FO3S — CID 59120776

IUPAC4-[(2R,3S)-5-fluoro-7-methyl-3-(4-tritiooxyphenyl)-2,3-dihydro-1,4-benzoxathiin-2-yl]phenol
SMILES[3H]Oc1ccc([C@@H]2Sc3c(F)cc(C)cc3O[C@@H]2c2ccc(O)cc2)cc1
InChIInChI=1S/C21H17FO3S/c1-12-10-17(22)21-18(11-12)25-19(13-2-6-15(23)7-3-13)20(26-21)14-4-8-16(24)9-5-14/h2-11,19-20,23-24H,1H3/t19-,20+/m1/s1/i/hT
InChIKeyAMVLYEJBXBOUDF-GKRQWCMBSA-N
MW370.44 g/mol
LogP5.51
Rot. Bonds3

About 4-[(2R,3S)-5-fluoro-7-methyl-3-(4-tritiooxyphenyl)-2,3-dihydro-1,4-benzoxathiin-2-yl]phenol

4-[(2R,3S)-5-fluoro-7-methyl-3-(4-tritiooxyphenyl)-2,3-dihydro-1,4-benzoxathiin-2-yl]phenol (PubChem CID 59120776) has the molecular formula C21H17FO3S and a molecular weight of 370.44 g/mol. Its IUPAC name is 4-[(2R,3S)-5-fluoro-7-methyl-3-(4-tritiooxyphenyl)-2,3-dihydro-1,4-benzoxathiin-2-yl]phenol.

Molecular Properties

Compound Name4-[(2R,3S)-5-fluoro-7-methyl-3-(4-tritiooxyphenyl)-2,3-dihydro-1,4-benzoxathiin-2-yl]phenol
PubChem CID59120776
Molecular FormulaC21H17FO3S
Molecular Weight370.44 g/mol
Exact Mass370.10
IUPAC Name4-[(2R,3S)-5-fluoro-7-methyl-3-(4-tritiooxyphenyl)-2,3-dihydro-1,4-benzoxathiin-2-yl]phenol
SMILES[3H]Oc1ccc([C@@H]2Sc3c(F)cc(C)cc3O[C@@H]2c2ccc(O)cc2)cc1
InChIInChI=1S/C21H17FO3S/c1-12-10-17(22)21-18(11-12)25-19(13-2-6-15(23)7-3-13)20(26-21)14-4-8-16(24)9-5-14/h2-11,19-20,23-24H,1H3/t19-,20+/m1/s1/i/hT
InChIKeyAMVLYEJBXBOUDF-GKRQWCMBSA-N
XLogP5.51
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.44
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2R,3S)-5-fluoro-7-methyl-3-(4-tritiooxyphenyl)-2,3-dihydro-1,4-benzoxathiin-2-yl]phenol?
The IUPAC name of 4-[(2R,3S)-5-fluoro-7-methyl-3-(4-tritiooxyphenyl)-2,3-dihydro-1,4-benzoxathiin-2-yl]phenol (CID 59120776) is 4-[(2R,3S)-5-fluoro-7-methyl-3-(4-tritiooxyphenyl)-2,3-dihydro-1,4-benzoxathiin-2-yl]phenol.
What is the SMILES notation for 4-[(2R,3S)-5-fluoro-7-methyl-3-(4-tritiooxyphenyl)-2,3-dihydro-1,4-benzoxathiin-2-yl]phenol?
The canonical SMILES for 4-[(2R,3S)-5-fluoro-7-methyl-3-(4-tritiooxyphenyl)-2,3-dihydro-1,4-benzoxathiin-2-yl]phenol is [3H]Oc1ccc([C@@H]2Sc3c(F)cc(C)cc3O[C@@H]2c2ccc(O)cc2)cc1.
What is the InChIKey of 4-[(2R,3S)-5-fluoro-7-methyl-3-(4-tritiooxyphenyl)-2,3-dihydro-1,4-benzoxathiin-2-yl]phenol?
The InChIKey is AMVLYEJBXBOUDF-GKRQWCMBSA-N. The full InChI is InChI=1S/C21H17FO3S/c1-12-10-17(22)21-18(11-12)25-19(13-2-6-15(23)7-3-13)20(26-21)14-4-8-16(24)9-5-14/h2-11,19-20,23-24H,1H3/t19-,20+/m1/s1/i/hT.
What are the key properties of 4-[(2R,3S)-5-fluoro-7-methyl-3-(4-tritiooxyphenyl)-2,3-dihydro-1,4-benzoxathiin-2-yl]phenol?
4-[(2R,3S)-5-fluoro-7-methyl-3-(4-tritiooxyphenyl)-2,3-dihydro-1,4-benzoxathiin-2-yl]phenol has a molecular weight of 370.44 g/mol, XLogP of 5.51, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,3S)-5-fluoro-7-methyl-3-(4-tritiooxyphenyl)-2,3-dihydro-1,4-benzoxathiin-2-yl]phenol is sourced from PubChem (CID 59120776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).