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

C19H19ClF2O5S — CID 69201871

IUPAC(2S,3R,4S,5S,6S)-2-[4-chloro-2-[(2,4-difluorophenyl)methyl]phenoxy]-6-(hydroxymethyl)thiane-3,4,5-triol
SMILESOC[C@@H]1S[C@H](Oc2ccc(Cl)cc2Cc2ccc(F)cc2F)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C19H19ClF2O5S/c20-11-2-4-14(10(6-11)5-9-1-3-12(21)7-13(9)22)27-19-18(26)17(25)16(24)15(8-23)28-19/h1-4,6-7,15-19,23-26H,5,8H2/t15-,16+,17-,18+,19-/m0/s1
InChIKeyKKYRYQGLBHBOAX-APAFKAMOSA-N
MW432.87 g/mol
LogP2.10
Rot. Bonds5

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

(2S,3R,4S,5S,6S)-2-[4-chloro-2-[(2,4-difluorophenyl)methyl]phenoxy]-6-(hydroxymethyl)thiane-3,4,5-triol (PubChem CID 69201871) has the molecular formula C19H19ClF2O5S and a molecular weight of 432.87 g/mol. Its IUPAC name is (2S,3R,4S,5S,6S)-2-[4-chloro-2-[(2,4-difluorophenyl)methyl]phenoxy]-6-(hydroxymethyl)thiane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5S,6S)-2-[4-chloro-2-[(2,4-difluorophenyl)methyl]phenoxy]-6-(hydroxymethyl)thiane-3,4,5-triol
PubChem CID69201871
Molecular FormulaC19H19ClF2O5S
Molecular Weight432.87 g/mol
Exact Mass432.06
IUPAC Name(2S,3R,4S,5S,6S)-2-[4-chloro-2-[(2,4-difluorophenyl)methyl]phenoxy]-6-(hydroxymethyl)thiane-3,4,5-triol
SMILESOC[C@@H]1S[C@H](Oc2ccc(Cl)cc2Cc2ccc(F)cc2F)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C19H19ClF2O5S/c20-11-2-4-14(10(6-11)5-9-1-3-12(21)7-13(9)22)27-19-18(26)17(25)16(24)15(8-23)28-19/h1-4,6-7,15-19,23-26H,5,8H2/t15-,16+,17-,18+,19-/m0/s1
InChIKeyKKYRYQGLBHBOAX-APAFKAMOSA-N
XLogP2.10
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.87
LogP ≤ 52.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S,3R,4S,5S,6S)-2-[4-chloro-2-[(2,4-difluorophenyl)methyl]phenoxy]-6-(hydroxymethyl)thiane-3,4,5-triol with MolForge

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Related Compounds

sodium 4-[[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-1,3-thiazole-2-carboxylate
CID 23678184
N-[[4-chloro-2-(2,4-difluorophenoxy)phenyl]methyl]ethanamine
CID 114855205
[2-(2-bromo-4-fluorophenoxy)-5-chlorophenyl]methanol
CID 114845999
4-chloro-2-[(5-chloro-2-methoxyphenyl)methyl]-1-methoxybenzene
CID 626547
1-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]propan-2-amine
CID 62196739
1-(4-chloro-2-fluorophenyl)-2-(2,4-difluorophenyl)-N-methylethanamine
CID 63081771
(NE)-N-[[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methylidene]hydroxylamine
CID 89444710
sodium 5-[[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]pyridine-3-carboxylate
CID 23686962
[3,5-dichloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methanol
CID 62196694
ethyl 2-[[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-1,3-thiazole-4-carboxylate
CID 59786330
(NZ)-N-[1-[2-[(4-chloro-2-fluorophenyl)methoxy]-5-fluorophenyl]ethylidene]hydroxylamine
CID 114849679
dideuterio-(2,4-difluorophenyl)methanol
CID 90303710

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6S)-2-[4-chloro-2-[(2,4-difluorophenyl)methyl]phenoxy]-6-(hydroxymethyl)thiane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5S,6S)-2-[4-chloro-2-[(2,4-difluorophenyl)methyl]phenoxy]-6-(hydroxymethyl)thiane-3,4,5-triol (CID 69201871) is (2S,3R,4S,5S,6S)-2-[4-chloro-2-[(2,4-difluorophenyl)methyl]phenoxy]-6-(hydroxymethyl)thiane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5S,6S)-2-[4-chloro-2-[(2,4-difluorophenyl)methyl]phenoxy]-6-(hydroxymethyl)thiane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5S,6S)-2-[4-chloro-2-[(2,4-difluorophenyl)methyl]phenoxy]-6-(hydroxymethyl)thiane-3,4,5-triol is OC[C@@H]1S[C@H](Oc2ccc(Cl)cc2Cc2ccc(F)cc2F)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3R,4S,5S,6S)-2-[4-chloro-2-[(2,4-difluorophenyl)methyl]phenoxy]-6-(hydroxymethyl)thiane-3,4,5-triol?
The InChIKey is KKYRYQGLBHBOAX-APAFKAMOSA-N. The full InChI is InChI=1S/C19H19ClF2O5S/c20-11-2-4-14(10(6-11)5-9-1-3-12(21)7-13(9)22)27-19-18(26)17(25)16(24)15(8-23)28-19/h1-4,6-7,15-19,23-26H,5,8H2/t15-,16+,17-,18+,19-/m0/s1.
What are the key properties of (2S,3R,4S,5S,6S)-2-[4-chloro-2-[(2,4-difluorophenyl)methyl]phenoxy]-6-(hydroxymethyl)thiane-3,4,5-triol?
(2S,3R,4S,5S,6S)-2-[4-chloro-2-[(2,4-difluorophenyl)methyl]phenoxy]-6-(hydroxymethyl)thiane-3,4,5-triol has a molecular weight of 432.87 g/mol, XLogP of 2.10, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S,6S)-2-[4-chloro-2-[(2,4-difluorophenyl)methyl]phenoxy]-6-(hydroxymethyl)thiane-3,4,5-triol is sourced from PubChem (CID 69201871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).