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

C19H20ClFO5S — CID 69201247

IUPAC(2S,3R,4S,5S,6S)-2-[4-chloro-2-[(3-fluorophenyl)methyl]phenoxy]-6-(hydroxymethyl)thiane-3,4,5-triol
SMILESOC[C@@H]1S[C@H](Oc2ccc(Cl)cc2Cc2cccc(F)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C19H20ClFO5S/c20-12-4-5-14(11(8-12)6-10-2-1-3-13(21)7-10)26-19-18(25)17(24)16(23)15(9-22)27-19/h1-5,7-8,15-19,22-25H,6,9H2/t15-,16+,17-,18+,19-/m0/s1
InChIKeyBXJXOSUTWJQRSU-APAFKAMOSA-N
MW414.88 g/mol
LogP1.97
Rot. Bonds5

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

(2S,3R,4S,5S,6S)-2-[4-chloro-2-[(3-fluorophenyl)methyl]phenoxy]-6-(hydroxymethyl)thiane-3,4,5-triol (PubChem CID 69201247) has the molecular formula C19H20ClFO5S and a molecular weight of 414.88 g/mol. Its IUPAC name is (2S,3R,4S,5S,6S)-2-[4-chloro-2-[(3-fluorophenyl)methyl]phenoxy]-6-(hydroxymethyl)thiane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5S,6S)-2-[4-chloro-2-[(3-fluorophenyl)methyl]phenoxy]-6-(hydroxymethyl)thiane-3,4,5-triol
PubChem CID69201247
Molecular FormulaC19H20ClFO5S
Molecular Weight414.88 g/mol
Exact Mass414.07
IUPAC Name(2S,3R,4S,5S,6S)-2-[4-chloro-2-[(3-fluorophenyl)methyl]phenoxy]-6-(hydroxymethyl)thiane-3,4,5-triol
SMILESOC[C@@H]1S[C@H](Oc2ccc(Cl)cc2Cc2cccc(F)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C19H20ClFO5S/c20-12-4-5-14(11(8-12)6-10-2-1-3-13(21)7-10)26-19-18(25)17(24)16(23)15(9-22)27-19/h1-5,7-8,15-19,22-25H,6,9H2/t15-,16+,17-,18+,19-/m0/s1
InChIKeyBXJXOSUTWJQRSU-APAFKAMOSA-N
XLogP1.97
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.88
LogP ≤ 51.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(1S)-1,5-Anhydro-1-[4-chloro-3-(4-ethoxybenzyl)phenyl]-1-thio-D-glucitol
CID 46204820
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CID 71077059
(2S,3R,4R,5S,6R)-2-[4-chloro-5-[(4-methoxyphenyl)methyl]-2-prop-2-enoxyphenyl]-6-methylsulfanyloxane-3,4,5-triol
CID 71502525
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[2-(thietan-3-yl)ethoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 60169146
(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol
CID 172461755
(2S,3R,4S,5S,6R)-2-[3-chloro-2-[(4-ethoxyphenyl)methyl]phenyl]sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol
CID 172467296
8-Chloro-3,4-dihydro-2H,6H-1,5-benzoxathiocin-3-ol
CID 224195
(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
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(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxy-3-fluorophenyl)methyl]phenyl]-6-(hydroxymethyl)thiane-3,4,5-triol
CID 58239020

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6S)-2-[4-chloro-2-[(3-fluorophenyl)methyl]phenoxy]-6-(hydroxymethyl)thiane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5S,6S)-2-[4-chloro-2-[(3-fluorophenyl)methyl]phenoxy]-6-(hydroxymethyl)thiane-3,4,5-triol (CID 69201247) is (2S,3R,4S,5S,6S)-2-[4-chloro-2-[(3-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-[(3-fluorophenyl)methyl]phenoxy]-6-(hydroxymethyl)thiane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5S,6S)-2-[4-chloro-2-[(3-fluorophenyl)methyl]phenoxy]-6-(hydroxymethyl)thiane-3,4,5-triol is OC[C@@H]1S[C@H](Oc2ccc(Cl)cc2Cc2cccc(F)c2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3R,4S,5S,6S)-2-[4-chloro-2-[(3-fluorophenyl)methyl]phenoxy]-6-(hydroxymethyl)thiane-3,4,5-triol?
The InChIKey is BXJXOSUTWJQRSU-APAFKAMOSA-N. The full InChI is InChI=1S/C19H20ClFO5S/c20-12-4-5-14(11(8-12)6-10-2-1-3-13(21)7-10)26-19-18(25)17(24)16(23)15(9-22)27-19/h1-5,7-8,15-19,22-25H,6,9H2/t15-,16+,17-,18+,19-/m0/s1.
What are the key properties of (2S,3R,4S,5S,6S)-2-[4-chloro-2-[(3-fluorophenyl)methyl]phenoxy]-6-(hydroxymethyl)thiane-3,4,5-triol?
(2S,3R,4S,5S,6S)-2-[4-chloro-2-[(3-fluorophenyl)methyl]phenoxy]-6-(hydroxymethyl)thiane-3,4,5-triol has a molecular weight of 414.88 g/mol, XLogP of 1.97, 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-[(3-fluorophenyl)methyl]phenoxy]-6-(hydroxymethyl)thiane-3,4,5-triol is sourced from PubChem (CID 69201247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).