[(2S,3R,4S)-5-methylsulfonyloxy-2,3,4,6-tetrakis(phenylmethoxy)hexyl] methanesulfonate

C36H42O10S2 — CID 134830745

IUPAC[(2S,3R,4S)-5-methylsulfonyloxy-2,3,4,6-tetrakis(phenylmethoxy)hexyl] methanesulfonate
SMILESCS(=O)(=O)OC[C@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)C(COCc1ccccc1)OS(C)(=O)=O
InChIInChI=1S/C36H42O10S2/c1-47(37,38)45-28-33(42-24-30-17-9-4-10-18-30)35(43-25-31-19-11-5-12-20-31)36(44-26-32-21-13-6-14-22-32)34(46-48(2,39)40)27-41-23-29-15-7-3-8-16-29/h3-22,33-36H,23-28H2,1-2H3/t33-,34?,35+,36+/m0/s1
InChIKeyPSRQUUMTYKKBPW-ISBWPTOWSA-N
MW698.86 g/mol
LogP5.28
Rot. Bonds21

About [(2S,3R,4S)-5-methylsulfonyloxy-2,3,4,6-tetrakis(phenylmethoxy)hexyl] methanesulfonate

[(2S,3R,4S)-5-methylsulfonyloxy-2,3,4,6-tetrakis(phenylmethoxy)hexyl] methanesulfonate (PubChem CID 134830745) has the molecular formula C36H42O10S2 and a molecular weight of 698.86 g/mol. Its IUPAC name is [(2S,3R,4S)-5-methylsulfonyloxy-2,3,4,6-tetrakis(phenylmethoxy)hexyl] methanesulfonate.

Molecular Properties

Compound Name[(2S,3R,4S)-5-methylsulfonyloxy-2,3,4,6-tetrakis(phenylmethoxy)hexyl] methanesulfonate
PubChem CID134830745
Molecular FormulaC36H42O10S2
Molecular Weight698.86 g/mol
Exact Mass698.22
IUPAC Name[(2S,3R,4S)-5-methylsulfonyloxy-2,3,4,6-tetrakis(phenylmethoxy)hexyl] methanesulfonate
SMILESCS(=O)(=O)OC[C@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)C(COCc1ccccc1)OS(C)(=O)=O
InChIInChI=1S/C36H42O10S2/c1-47(37,38)45-28-33(42-24-30-17-9-4-10-18-30)35(43-25-31-19-11-5-12-20-31)36(44-26-32-21-13-6-14-22-32)34(46-48(2,39)40)27-41-23-29-15-7-3-8-16-29/h3-22,33-36H,23-28H2,1-2H3/t33-,34?,35+,36+/m0/s1
InChIKeyPSRQUUMTYKKBPW-ISBWPTOWSA-N
XLogP5.28
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.86
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R,4R)-5,5-bis(ethylsulfanyl)-1,3,4-tris(phenylmethoxy)pentan-2-yl] methanesulfonate
CID 71500094
[(2R,3R,4S)-1,3,4-tris(phenylmethoxy)hex-5-en-2-yl] methanesulfonate
CID 102509147
[(1S,2R,3R)-1-[(1S)-1,2-bis(phenylmethoxy)ethyl]-2,3,4-tris(phenylmethoxy)butoxy]methylbenzene
CID 99647470
[(2S,3R,4S,5R)-2,3,4,6-tetrakis(phenylmethoxy)-5-(trifluoromethylsulfonyloxy)hexyl] trifluoromethanesulfonate
CID 10373193
[(2R,3R,4R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3,4-tris(phenylmethoxy)hexan-2-yl] methanesulfonate
CID 25209944
[(2R,3S,4R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3,4-tris(phenylmethoxy)hexan-2-yl] methanesulfonate
CID 25207922
(2R,3R,4R,5R)-2,3,4,5,6-pentakis(phenylmethoxy)hexan-1-ol
CID 122226978
[(3R,4S,5S)-5-methylsulfonyloxy-3,4-bis(phenylmethoxy)hexyl] methanesulfonate
CID 11842784
1-methoxy-4-[[(2R,3R,4R,5R)-4-[(4-methoxyphenyl)methoxy]-1,2,5,6-tetrakis(phenylmethoxy)hexan-3-yl]oxymethyl]benzene
CID 10985612
2,3,4,5,6-pentakis(phenylmethoxy)hexanal
CID 14131714
(2R,3S,4R,5R)-2,3,4,5,6-pentakis(phenylmethoxy)hexanal
CID 11814226
[(2R,3R)-4-(methylsulfonyloxymethyl)-2,3-bis(phenylmethoxy)pent-4-enyl] methanesulfonate
CID 134840013

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S)-5-methylsulfonyloxy-2,3,4,6-tetrakis(phenylmethoxy)hexyl] methanesulfonate?
The IUPAC name of [(2S,3R,4S)-5-methylsulfonyloxy-2,3,4,6-tetrakis(phenylmethoxy)hexyl] methanesulfonate (CID 134830745) is [(2S,3R,4S)-5-methylsulfonyloxy-2,3,4,6-tetrakis(phenylmethoxy)hexyl] methanesulfonate.
What is the SMILES notation for [(2S,3R,4S)-5-methylsulfonyloxy-2,3,4,6-tetrakis(phenylmethoxy)hexyl] methanesulfonate?
The canonical SMILES for [(2S,3R,4S)-5-methylsulfonyloxy-2,3,4,6-tetrakis(phenylmethoxy)hexyl] methanesulfonate is CS(=O)(=O)OC[C@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)C(COCc1ccccc1)OS(C)(=O)=O.
What is the InChIKey of [(2S,3R,4S)-5-methylsulfonyloxy-2,3,4,6-tetrakis(phenylmethoxy)hexyl] methanesulfonate?
The InChIKey is PSRQUUMTYKKBPW-ISBWPTOWSA-N. The full InChI is InChI=1S/C36H42O10S2/c1-47(37,38)45-28-33(42-24-30-17-9-4-10-18-30)35(43-25-31-19-11-5-12-20-31)36(44-26-32-21-13-6-14-22-32)34(46-48(2,39)40)27-41-23-29-15-7-3-8-16-29/h3-22,33-36H,23-28H2,1-2H3/t33-,34?,35+,36+/m0/s1.
What are the key properties of [(2S,3R,4S)-5-methylsulfonyloxy-2,3,4,6-tetrakis(phenylmethoxy)hexyl] methanesulfonate?
[(2S,3R,4S)-5-methylsulfonyloxy-2,3,4,6-tetrakis(phenylmethoxy)hexyl] methanesulfonate has a molecular weight of 698.86 g/mol, XLogP of 5.28, 21 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S)-5-methylsulfonyloxy-2,3,4,6-tetrakis(phenylmethoxy)hexyl] methanesulfonate is sourced from PubChem (CID 134830745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).