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

C19H20ClFO5S — CID 69202909

IUPAC(2S,3R,4S,5S,6S)-2-[4-chloro-2-[(2-fluorophenyl)methyl]phenoxy]-6-(hydroxymethyl)thiane-3,4,5-triol
SMILESOC[C@@H]1S[C@H](Oc2ccc(Cl)cc2Cc2ccccc2F)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C19H20ClFO5S/c20-12-5-6-14(11(8-12)7-10-3-1-2-4-13(10)21)26-19-18(25)17(24)16(23)15(9-22)27-19/h1-6,8,15-19,22-25H,7,9H2/t15-,16+,17-,18+,19-/m0/s1
InChIKeyREXVZAHLMFLDMY-APAFKAMOSA-N
MW414.88 g/mol
LogP1.97
Rot. Bonds5

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

(2S,3R,4S,5S,6S)-2-[4-chloro-2-[(2-fluorophenyl)methyl]phenoxy]-6-(hydroxymethyl)thiane-3,4,5-triol (PubChem CID 69202909) 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-[(2-fluorophenyl)methyl]phenoxy]-6-(hydroxymethyl)thiane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5S,6S)-2-[4-chloro-2-[(2-fluorophenyl)methyl]phenoxy]-6-(hydroxymethyl)thiane-3,4,5-triol
PubChem CID69202909
Molecular FormulaC19H20ClFO5S
Molecular Weight414.88 g/mol
Exact Mass414.07
IUPAC Name(2S,3R,4S,5S,6S)-2-[4-chloro-2-[(2-fluorophenyl)methyl]phenoxy]-6-(hydroxymethyl)thiane-3,4,5-triol
SMILESOC[C@@H]1S[C@H](Oc2ccc(Cl)cc2Cc2ccccc2F)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C19H20ClFO5S/c20-12-5-6-14(11(8-12)7-10-3-1-2-4-13(10)21)26-19-18(25)17(24)16(23)15(9-22)27-19/h1-6,8,15-19,22-25H,7,9H2/t15-,16+,17-,18+,19-/m0/s1
InChIKeyREXVZAHLMFLDMY-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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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6S)-2-[4-chloro-2-[(2-fluorophenyl)methyl]phenoxy]-6-(hydroxymethyl)thiane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5S,6S)-2-[4-chloro-2-[(2-fluorophenyl)methyl]phenoxy]-6-(hydroxymethyl)thiane-3,4,5-triol (CID 69202909) is (2S,3R,4S,5S,6S)-2-[4-chloro-2-[(2-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-fluorophenyl)methyl]phenoxy]-6-(hydroxymethyl)thiane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5S,6S)-2-[4-chloro-2-[(2-fluorophenyl)methyl]phenoxy]-6-(hydroxymethyl)thiane-3,4,5-triol is OC[C@@H]1S[C@H](Oc2ccc(Cl)cc2Cc2ccccc2F)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3R,4S,5S,6S)-2-[4-chloro-2-[(2-fluorophenyl)methyl]phenoxy]-6-(hydroxymethyl)thiane-3,4,5-triol?
The InChIKey is REXVZAHLMFLDMY-APAFKAMOSA-N. The full InChI is InChI=1S/C19H20ClFO5S/c20-12-5-6-14(11(8-12)7-10-3-1-2-4-13(10)21)26-19-18(25)17(24)16(23)15(9-22)27-19/h1-6,8,15-19,22-25H,7,9H2/t15-,16+,17-,18+,19-/m0/s1.
What are the key properties of (2S,3R,4S,5S,6S)-2-[4-chloro-2-[(2-fluorophenyl)methyl]phenoxy]-6-(hydroxymethyl)thiane-3,4,5-triol?
(2S,3R,4S,5S,6S)-2-[4-chloro-2-[(2-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-[(2-fluorophenyl)methyl]phenoxy]-6-(hydroxymethyl)thiane-3,4,5-triol is sourced from PubChem (CID 69202909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).