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

C34H35FO4S — CID 74929089

IUPAC5-fluoro-2-(4-methylphenyl)sulfanyl-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
SMILESCc1ccc(SC2OC(COCc3ccccc3)C(F)C(OCc3ccccc3)C2OCc2ccccc2)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
InChIKeyHAXXWGXTCMQJDQ-UHFFFAOYSA-N
MW558.72 g/mol
LogP7.54
Rot. Bonds12

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

5-fluoro-2-(4-methylphenyl)sulfanyl-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane (PubChem CID 74929089) has the molecular formula C34H35FO4S and a molecular weight of 558.72 g/mol. Its IUPAC name is 5-fluoro-2-(4-methylphenyl)sulfanyl-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane.

Molecular Properties

Compound Name5-fluoro-2-(4-methylphenyl)sulfanyl-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
PubChem CID74929089
Molecular FormulaC34H35FO4S
Molecular Weight558.72 g/mol
Exact Mass558.22
IUPAC Name5-fluoro-2-(4-methylphenyl)sulfanyl-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
SMILESCc1ccc(SC2OC(COCc3ccccc3)C(F)C(OCc3ccccc3)C2OCc2ccccc2)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
InChIKeyHAXXWGXTCMQJDQ-UHFFFAOYSA-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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Related Compounds

beta-D-Glucopyranoside, phenyl 2,3,4,6-tetrakis-O-(phenylmethyl)-1-thio-
CID 11104158
(2S,3R,4R,5S,6R)-3,4,5-tris(benzyloxy)-2-methyl-6-(p-tolylthio)tetrahydro-2H-pyran
CID 11071610
Ethyl 2,3,4-tri-O-benzyl-b-L-thiofucopyranoside
CID 10896107
(2R,3S,4R,4aS,10bS)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran
CID 118715644
(2R,3S,4R,4aS,10bS)-9-methyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran
CID 118715645
(2R,3S,4R,4aS,10bS)-7-methyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran
CID 118715648
(2R,3S,4R,4aS,6R,10bS)-9-methyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran 6-oxide
CID 118715659
Phenyl 2,3,4-Tri-O-benzyl-1-thio-beta-L-fucopyranoside
CID 10875084
2,3,4,6-Tetra-O-benzyl-beta-D-glucopyranosyl Fluoride
CID 10886059
2,3,4,6-Tetra-O-benzyl-D-glucopyranosyl Fluoride
CID 10951670
2,3,4,6-Tetra-O-benzyl-alpha-D-glucopyranosyl Fluoride
CID 11092783
(2R,3S,4R,4aS,10bS)-9-tert-butyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran
CID 118715647

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-(4-methylphenyl)sulfanyl-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?
The IUPAC name of 5-fluoro-2-(4-methylphenyl)sulfanyl-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane (CID 74929089) is 5-fluoro-2-(4-methylphenyl)sulfanyl-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane.
What is the SMILES notation for 5-fluoro-2-(4-methylphenyl)sulfanyl-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?
The canonical SMILES for 5-fluoro-2-(4-methylphenyl)sulfanyl-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane is Cc1ccc(SC2OC(COCc3ccccc3)C(F)C(OCc3ccccc3)C2OCc2ccccc2)cc1.
What is the InChIKey of 5-fluoro-2-(4-methylphenyl)sulfanyl-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?
The InChIKey is HAXXWGXTCMQJDQ-UHFFFAOYSA-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.
What are the key properties of 5-fluoro-2-(4-methylphenyl)sulfanyl-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?
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 5-fluoro-2-(4-methylphenyl)sulfanyl-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane is sourced from PubChem (CID 74929089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).