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

C19H19Cl2FO5S — CID 59771402

IUPAC(2R,3R,4S,5S,6R)-2-[4-chloro-2-[(2-chloro-6-fluorophenyl)methyl]phenoxy]-6-(hydroxymethyl)thiane-3,4,5-triol
SMILESOC[C@H]1S[C@@H](Oc2ccc(Cl)cc2Cc2c(F)cccc2Cl)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C19H19Cl2FO5S/c20-10-4-5-14(9(6-10)7-11-12(21)2-1-3-13(11)22)27-19-18(26)17(25)16(24)15(8-23)28-19/h1-6,15-19,23-26H,7-8H2/t15-,16-,17+,18-,19-/m1/s1
InChIKeyJNQFZGDIATVCHD-UJWQCDCRSA-N
MW449.33 g/mol
LogP2.62
Rot. Bonds5

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

(2R,3R,4S,5S,6R)-2-[4-chloro-2-[(2-chloro-6-fluorophenyl)methyl]phenoxy]-6-(hydroxymethyl)thiane-3,4,5-triol (PubChem CID 59771402) has the molecular formula C19H19Cl2FO5S and a molecular weight of 449.33 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[4-chloro-2-[(2-chloro-6-fluorophenyl)methyl]phenoxy]-6-(hydroxymethyl)thiane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5S,6R)-2-[4-chloro-2-[(2-chloro-6-fluorophenyl)methyl]phenoxy]-6-(hydroxymethyl)thiane-3,4,5-triol
PubChem CID59771402
Molecular FormulaC19H19Cl2FO5S
Molecular Weight449.33 g/mol
Exact Mass448.03
IUPAC Name(2R,3R,4S,5S,6R)-2-[4-chloro-2-[(2-chloro-6-fluorophenyl)methyl]phenoxy]-6-(hydroxymethyl)thiane-3,4,5-triol
SMILESOC[C@H]1S[C@@H](Oc2ccc(Cl)cc2Cc2c(F)cccc2Cl)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C19H19Cl2FO5S/c20-10-4-5-14(9(6-10)7-11-12(21)2-1-3-13(11)22)27-19-18(26)17(25)16(24)15(8-23)28-19/h1-6,15-19,23-26H,7-8H2/t15-,16-,17+,18-,19-/m1/s1
InChIKeyJNQFZGDIATVCHD-UJWQCDCRSA-N
XLogP2.62
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.33
LogP ≤ 52.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6R)-2-[4-chloro-2-[(2-chloro-6-fluorophenyl)methyl]phenoxy]-6-(hydroxymethyl)thiane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5S,6R)-2-[4-chloro-2-[(2-chloro-6-fluorophenyl)methyl]phenoxy]-6-(hydroxymethyl)thiane-3,4,5-triol (CID 59771402) is (2R,3R,4S,5S,6R)-2-[4-chloro-2-[(2-chloro-6-fluorophenyl)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-chloro-6-fluorophenyl)methyl]phenoxy]-6-(hydroxymethyl)thiane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5S,6R)-2-[4-chloro-2-[(2-chloro-6-fluorophenyl)methyl]phenoxy]-6-(hydroxymethyl)thiane-3,4,5-triol is OC[C@H]1S[C@@H](Oc2ccc(Cl)cc2Cc2c(F)cccc2Cl)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2R,3R,4S,5S,6R)-2-[4-chloro-2-[(2-chloro-6-fluorophenyl)methyl]phenoxy]-6-(hydroxymethyl)thiane-3,4,5-triol?
The InChIKey is JNQFZGDIATVCHD-UJWQCDCRSA-N. The full InChI is InChI=1S/C19H19Cl2FO5S/c20-10-4-5-14(9(6-10)7-11-12(21)2-1-3-13(11)22)27-19-18(26)17(25)16(24)15(8-23)28-19/h1-6,15-19,23-26H,7-8H2/t15-,16-,17+,18-,19-/m1/s1.
What are the key properties of (2R,3R,4S,5S,6R)-2-[4-chloro-2-[(2-chloro-6-fluorophenyl)methyl]phenoxy]-6-(hydroxymethyl)thiane-3,4,5-triol?
(2R,3R,4S,5S,6R)-2-[4-chloro-2-[(2-chloro-6-fluorophenyl)methyl]phenoxy]-6-(hydroxymethyl)thiane-3,4,5-triol has a molecular weight of 449.33 g/mol, XLogP of 2.62, 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-chloro-6-fluorophenyl)methyl]phenoxy]-6-(hydroxymethyl)thiane-3,4,5-triol is sourced from PubChem (CID 59771402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).