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

C19H19Cl2FO5S — CID 69203002

IUPAC(2S,3R,4S,5S,6S)-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-/m0/s1
InChIKeyJNQFZGDIATVCHD-APAFKAMOSA-N
MW449.33 g/mol
LogP2.62
Rot. Bonds5

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

(2S,3R,4S,5S,6S)-2-[4-chloro-2-[(2-chloro-6-fluorophenyl)methyl]phenoxy]-6-(hydroxymethyl)thiane-3,4,5-triol (PubChem CID 69203002) has the molecular formula C19H19Cl2FO5S and a molecular weight of 449.33 g/mol. Its IUPAC name is (2S,3R,4S,5S,6S)-2-[4-chloro-2-[(2-chloro-6-fluorophenyl)methyl]phenoxy]-6-(hydroxymethyl)thiane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5S,6S)-2-[4-chloro-2-[(2-chloro-6-fluorophenyl)methyl]phenoxy]-6-(hydroxymethyl)thiane-3,4,5-triol
PubChem CID69203002
Molecular FormulaC19H19Cl2FO5S
Molecular Weight449.33 g/mol
Exact Mass448.03
IUPAC Name(2S,3R,4S,5S,6S)-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-/m0/s1
InChIKeyJNQFZGDIATVCHD-APAFKAMOSA-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 (2S,3R,4S,5S,6S)-2-[4-chloro-2-[(2-chloro-6-fluorophenyl)methyl]phenoxy]-6-(hydroxymethyl)thiane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5S,6S)-2-[4-chloro-2-[(2-chloro-6-fluorophenyl)methyl]phenoxy]-6-(hydroxymethyl)thiane-3,4,5-triol (CID 69203002) is (2S,3R,4S,5S,6S)-2-[4-chloro-2-[(2-chloro-6-fluorophenyl)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-chloro-6-fluorophenyl)methyl]phenoxy]-6-(hydroxymethyl)thiane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5S,6S)-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 (2S,3R,4S,5S,6S)-2-[4-chloro-2-[(2-chloro-6-fluorophenyl)methyl]phenoxy]-6-(hydroxymethyl)thiane-3,4,5-triol?
The InChIKey is JNQFZGDIATVCHD-APAFKAMOSA-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-/m0/s1.
What are the key properties of (2S,3R,4S,5S,6S)-2-[4-chloro-2-[(2-chloro-6-fluorophenyl)methyl]phenoxy]-6-(hydroxymethyl)thiane-3,4,5-triol?
(2S,3R,4S,5S,6S)-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 (2S,3R,4S,5S,6S)-2-[4-chloro-2-[(2-chloro-6-fluorophenyl)methyl]phenoxy]-6-(hydroxymethyl)thiane-3,4,5-triol is sourced from PubChem (CID 69203002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).