(2R,3R,4S,5S,6R)-2-[4-chloro-2-[(2,3,5,6-tetrafluorophenyl)methyl]phenoxy]-6-(hydroxymethyl)thiane-3,4,5-triol

C19H17ClF4O5S — CID 59771383

IUPAC(2R,3R,4S,5S,6R)-2-[4-chloro-2-[(2,3,5,6-tetrafluorophenyl)methyl]phenoxy]-6-(hydroxymethyl)thiane-3,4,5-triol
SMILESOC[C@H]1S[C@@H](Oc2ccc(Cl)cc2Cc2c(F)c(F)cc(F)c2F)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C19H17ClF4O5S/c20-8-1-2-12(29-19-18(28)17(27)16(26)13(6-25)30-19)7(3-8)4-9-14(23)10(21)5-11(22)15(9)24/h1-3,5,13,16-19,25-28H,4,6H2/t13-,16-,17+,18-,19-/m1/s1
InChIKeyUMRGTJKNWIJKKK-LQDZTQBFSA-N
MW468.85 g/mol
LogP2.38
Rot. Bonds5

About (2R,3R,4S,5S,6R)-2-[4-chloro-2-[(2,3,5,6-tetrafluorophenyl)methyl]phenoxy]-6-(hydroxymethyl)thiane-3,4,5-triol

(2R,3R,4S,5S,6R)-2-[4-chloro-2-[(2,3,5,6-tetrafluorophenyl)methyl]phenoxy]-6-(hydroxymethyl)thiane-3,4,5-triol (PubChem CID 59771383) has the molecular formula C19H17ClF4O5S and a molecular weight of 468.85 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[4-chloro-2-[(2,3,5,6-tetrafluorophenyl)methyl]phenoxy]-6-(hydroxymethyl)thiane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5S,6R)-2-[4-chloro-2-[(2,3,5,6-tetrafluorophenyl)methyl]phenoxy]-6-(hydroxymethyl)thiane-3,4,5-triol
PubChem CID59771383
Molecular FormulaC19H17ClF4O5S
Molecular Weight468.85 g/mol
Exact Mass468.04
IUPAC Name(2R,3R,4S,5S,6R)-2-[4-chloro-2-[(2,3,5,6-tetrafluorophenyl)methyl]phenoxy]-6-(hydroxymethyl)thiane-3,4,5-triol
SMILESOC[C@H]1S[C@@H](Oc2ccc(Cl)cc2Cc2c(F)c(F)cc(F)c2F)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C19H17ClF4O5S/c20-8-1-2-12(29-19-18(28)17(27)16(26)13(6-25)30-19)7(3-8)4-9-14(23)10(21)5-11(22)15(9)24/h1-3,5,13,16-19,25-28H,4,6H2/t13-,16-,17+,18-,19-/m1/s1
InChIKeyUMRGTJKNWIJKKK-LQDZTQBFSA-N
XLogP2.38
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.85
LogP ≤ 52.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

(1S)-1,5-Anhydro-1-[4-chloro-3-(4-ethoxybenzyl)phenyl]-1-thio-D-glucitol
CID 46204820
(2R,3R,4S,5S,6R)-2-[2-[(4-fluorophenyl)methyl]phenoxy]-6-(hydroxymethyl)thiane-3,4,5-triol
CID 9886173
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[2-[[4-(trifluoromethyl)phenyl]methyl]phenoxy]thiane-3,4,5-triol
CID 10252103
(2R,3R,4S,5S,6R)-2-[2-[(4-ethylphenyl)methyl]-4-fluorophenoxy]-6-(hydroxymethyl)thiane-3,4,5-triol
CID 10409176
1-[Bis(4-chlorophenyl)methylsulfanyl]-3-(2,4-difluorophenoxy)propan-2-ol
CID 22049864
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxy-3-fluorophenyl)methyl]phenyl]-6-(hydroxymethyl)thiane-3,4,5-triol
CID 58239020
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxy-2,5-difluorophenyl)methyl]phenyl]-6-(hydroxymethyl)thiane-3,4,5-triol
CID 58239037
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxy-2-fluorophenyl)methyl]phenyl]-6-(hydroxymethyl)thiane-3,4,5-triol
CID 58239042
2-[(1R)-1-[(3S,4S)-4-(4-chlorophenyl)sulfanyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]but-3-enoxy]ethanol
CID 58445293
4-((4-Chlorophenyl)thio)-5,8-difluorochroman-3-ol
CID 58445328
2-[(1S)-1-[(3S,4S)-4-(4-chlorophenyl)sulfanyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]but-3-enoxy]ethanol
CID 58445385
(1R)-1-[(3R,4R)-4-(4-chlorophenyl)sulfanyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]but-3-en-1-ol
CID 58950184

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6R)-2-[4-chloro-2-[(2,3,5,6-tetrafluorophenyl)methyl]phenoxy]-6-(hydroxymethyl)thiane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5S,6R)-2-[4-chloro-2-[(2,3,5,6-tetrafluorophenyl)methyl]phenoxy]-6-(hydroxymethyl)thiane-3,4,5-triol (CID 59771383) is (2R,3R,4S,5S,6R)-2-[4-chloro-2-[(2,3,5,6-tetrafluorophenyl)methyl]phenoxy]-6-(hydroxymethyl)thiane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5S,6R)-2-[4-chloro-2-[(2,3,5,6-tetrafluorophenyl)methyl]phenoxy]-6-(hydroxymethyl)thiane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5S,6R)-2-[4-chloro-2-[(2,3,5,6-tetrafluorophenyl)methyl]phenoxy]-6-(hydroxymethyl)thiane-3,4,5-triol is OC[C@H]1S[C@@H](Oc2ccc(Cl)cc2Cc2c(F)c(F)cc(F)c2F)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2R,3R,4S,5S,6R)-2-[4-chloro-2-[(2,3,5,6-tetrafluorophenyl)methyl]phenoxy]-6-(hydroxymethyl)thiane-3,4,5-triol?
The InChIKey is UMRGTJKNWIJKKK-LQDZTQBFSA-N. The full InChI is InChI=1S/C19H17ClF4O5S/c20-8-1-2-12(29-19-18(28)17(27)16(26)13(6-25)30-19)7(3-8)4-9-14(23)10(21)5-11(22)15(9)24/h1-3,5,13,16-19,25-28H,4,6H2/t13-,16-,17+,18-,19-/m1/s1.
What are the key properties of (2R,3R,4S,5S,6R)-2-[4-chloro-2-[(2,3,5,6-tetrafluorophenyl)methyl]phenoxy]-6-(hydroxymethyl)thiane-3,4,5-triol?
(2R,3R,4S,5S,6R)-2-[4-chloro-2-[(2,3,5,6-tetrafluorophenyl)methyl]phenoxy]-6-(hydroxymethyl)thiane-3,4,5-triol has a molecular weight of 468.85 g/mol, XLogP of 2.38, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S,6R)-2-[4-chloro-2-[(2,3,5,6-tetrafluorophenyl)methyl]phenoxy]-6-(hydroxymethyl)thiane-3,4,5-triol is sourced from PubChem (CID 59771383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).