(2S,3R,4R,5R,6R)-5-fluoro-2-(4-methylphenyl)sulfanyl-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane

C34H35FO4S — CID 137498536

IUPAC(2S,3R,4R,5R,6R)-5-fluoro-2-(4-methylphenyl)sulfanyl-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
SMILESCc1ccc(S[C@@H]2O[C@H](COCc3ccccc3)[C@@H](F)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)cc1
InChIInChI=1S/C34H35FO4S/c1-25-17-19-29(20-18-25)40-34-33(38-23-28-15-9-4-10-16-28)32(37-22-27-13-7-3-8-14-27)31(35)30(39-34)24-36-21-26-11-5-2-6-12-26/h2-20,30-34H,21-24H2,1H3/t30-,31-,32+,33-,34+/m1/s1
InChIKeyHAXXWGXTCMQJDQ-RUOAZZEASA-N
MW558.72 g/mol
LogP7.54
Rot. Bonds12

About (2S,3R,4R,5R,6R)-5-fluoro-2-(4-methylphenyl)sulfanyl-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane

(2S,3R,4R,5R,6R)-5-fluoro-2-(4-methylphenyl)sulfanyl-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane (PubChem CID 137498536) has the molecular formula C34H35FO4S and a molecular weight of 558.72 g/mol. Its IUPAC name is (2S,3R,4R,5R,6R)-5-fluoro-2-(4-methylphenyl)sulfanyl-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane.

Molecular Properties

Compound Name(2S,3R,4R,5R,6R)-5-fluoro-2-(4-methylphenyl)sulfanyl-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
PubChem CID137498536
Molecular FormulaC34H35FO4S
Molecular Weight558.72 g/mol
Exact Mass558.22
IUPAC Name(2S,3R,4R,5R,6R)-5-fluoro-2-(4-methylphenyl)sulfanyl-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
SMILESCc1ccc(S[C@@H]2O[C@H](COCc3ccccc3)[C@@H](F)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)cc1
InChIInChI=1S/C34H35FO4S/c1-25-17-19-29(20-18-25)40-34-33(38-23-28-15-9-4-10-16-28)32(37-22-27-13-7-3-8-14-27)31(35)30(39-34)24-36-21-26-11-5-2-6-12-26/h2-20,30-34H,21-24H2,1H3/t30-,31-,32+,33-,34+/m1/s1
InChIKeyHAXXWGXTCMQJDQ-RUOAZZEASA-N
XLogP7.54
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.72
LogP ≤ 57.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5R,6R)-5-fluoro-2-(4-methylphenyl)sulfanyl-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?
The IUPAC name of (2S,3R,4R,5R,6R)-5-fluoro-2-(4-methylphenyl)sulfanyl-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane (CID 137498536) is (2S,3R,4R,5R,6R)-5-fluoro-2-(4-methylphenyl)sulfanyl-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane.
What is the SMILES notation for (2S,3R,4R,5R,6R)-5-fluoro-2-(4-methylphenyl)sulfanyl-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?
The canonical SMILES for (2S,3R,4R,5R,6R)-5-fluoro-2-(4-methylphenyl)sulfanyl-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane is Cc1ccc(S[C@@H]2O[C@H](COCc3ccccc3)[C@@H](F)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)cc1.
What is the InChIKey of (2S,3R,4R,5R,6R)-5-fluoro-2-(4-methylphenyl)sulfanyl-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?
The InChIKey is HAXXWGXTCMQJDQ-RUOAZZEASA-N. The full InChI is InChI=1S/C34H35FO4S/c1-25-17-19-29(20-18-25)40-34-33(38-23-28-15-9-4-10-16-28)32(37-22-27-13-7-3-8-14-27)31(35)30(39-34)24-36-21-26-11-5-2-6-12-26/h2-20,30-34H,21-24H2,1H3/t30-,31-,32+,33-,34+/m1/s1.
What are the key properties of (2S,3R,4R,5R,6R)-5-fluoro-2-(4-methylphenyl)sulfanyl-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?
(2S,3R,4R,5R,6R)-5-fluoro-2-(4-methylphenyl)sulfanyl-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane has a molecular weight of 558.72 g/mol, XLogP of 7.54, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5R,6R)-5-fluoro-2-(4-methylphenyl)sulfanyl-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane is sourced from PubChem (CID 137498536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).