(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(2-fluoro-4-methylsulfanylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

C20H22ClFO5S — CID 70828012

IUPAC(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(2-fluoro-4-methylsulfanylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCSc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)c(F)c1
InChIInChI=1S/C20H22ClFO5S/c1-28-13-4-2-10(15(22)8-13)6-12-7-11(3-5-14(12)21)20-19(26)18(25)17(24)16(9-23)27-20/h2-5,7-8,16-20,23-26H,6,9H2,1H3/t16-,17-,18+,19-,20+/m1/s1
InChIKeySHBKCEHINXQMIB-OBKDMQGPSA-N
MW428.91 g/mol
LogP2.31
Rot. Bonds5

About (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(2-fluoro-4-methylsulfanylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(2-fluoro-4-methylsulfanylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 70828012) has the molecular formula C20H22ClFO5S and a molecular weight of 428.91 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(2-fluoro-4-methylsulfanylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(2-fluoro-4-methylsulfanylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID70828012
Molecular FormulaC20H22ClFO5S
Molecular Weight428.91 g/mol
Exact Mass428.09
IUPAC Name(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(2-fluoro-4-methylsulfanylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCSc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)c(F)c1
InChIInChI=1S/C20H22ClFO5S/c1-28-13-4-2-10(15(22)8-13)6-12-7-11(3-5-14(12)21)20-19(26)18(25)17(24)16(9-23)27-20/h2-5,7-8,16-20,23-26H,6,9H2,1H3/t16-,17-,18+,19-,20+/m1/s1
InChIKeySHBKCEHINXQMIB-OBKDMQGPSA-N
XLogP2.31
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.91
LogP ≤ 52.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(3R,5S)-2-[4-chloro-3-[(4-fluorophenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 174314453
2-[4-chloro-3-[[4-(4-fluorophenyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 123441253
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[3,5-difluoro-4-(1,1,2,2,2-pentadeuterioethyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 45107701
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[dideuterio-(3,5-difluoro-4-hydroxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 45107745
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[2-(4-fluorophenoxy)ethoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 86581271
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11697415
2-[4-chloro-3-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 123268965
2-[4-chloro-3-[[4-(C-ethyl-N-methoxycarbonimidoyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 78089441
(3R,5S,6R)-2-[4-chloro-3-[[4-(3-methoxyprop-1-ynyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 143242989
(2S,3R,4R,5S)-2-(4-chlorophenyl)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 175028100
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[(2R)-2-hydroxybutoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 46927485
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;pentan-3-ol
CID 158595051

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(2-fluoro-4-methylsulfanylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(2-fluoro-4-methylsulfanylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 70828012) is (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(2-fluoro-4-methylsulfanylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(2-fluoro-4-methylsulfanylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(2-fluoro-4-methylsulfanylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is CSc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)c(F)c1.
What is the InChIKey of (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(2-fluoro-4-methylsulfanylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is SHBKCEHINXQMIB-OBKDMQGPSA-N. The full InChI is InChI=1S/C20H22ClFO5S/c1-28-13-4-2-10(15(22)8-13)6-12-7-11(3-5-14(12)21)20-19(26)18(25)17(24)16(9-23)27-20/h2-5,7-8,16-20,23-26H,6,9H2,1H3/t16-,17-,18+,19-,20+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(2-fluoro-4-methylsulfanylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(2-fluoro-4-methylsulfanylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 428.91 g/mol, XLogP of 2.31, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(2-fluoro-4-methylsulfanylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 70828012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).