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

C36H42O10S2 — CID 45040497

IUPAC[5-methylsulfonyloxy-2,3,4,6-tetrakis(phenylmethoxy)hexyl] methanesulfonate
SMILESCS(=O)(=O)OCC(OCc1ccccc1)C(OCc1ccccc1)C(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
InChIKeyPSRQUUMTYKKBPW-UHFFFAOYSA-N
MW698.86 g/mol
LogP5.28
Rot. Bonds21

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

[5-methylsulfonyloxy-2,3,4,6-tetrakis(phenylmethoxy)hexyl] methanesulfonate (PubChem CID 45040497) has the molecular formula C36H42O10S2 and a molecular weight of 698.86 g/mol. Its IUPAC name is [5-methylsulfonyloxy-2,3,4,6-tetrakis(phenylmethoxy)hexyl] methanesulfonate.

Molecular Properties

Compound Name[5-methylsulfonyloxy-2,3,4,6-tetrakis(phenylmethoxy)hexyl] methanesulfonate
PubChem CID45040497
Molecular FormulaC36H42O10S2
Molecular Weight698.86 g/mol
Exact Mass698.22
IUPAC Name[5-methylsulfonyloxy-2,3,4,6-tetrakis(phenylmethoxy)hexyl] methanesulfonate
SMILESCS(=O)(=O)OCC(OCc1ccccc1)C(OCc1ccccc1)C(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
InChIKeyPSRQUUMTYKKBPW-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of [5-methylsulfonyloxy-2,3,4,6-tetrakis(phenylmethoxy)hexyl] methanesulfonate?
The IUPAC name of [5-methylsulfonyloxy-2,3,4,6-tetrakis(phenylmethoxy)hexyl] methanesulfonate (CID 45040497) is [5-methylsulfonyloxy-2,3,4,6-tetrakis(phenylmethoxy)hexyl] methanesulfonate.
What is the SMILES notation for [5-methylsulfonyloxy-2,3,4,6-tetrakis(phenylmethoxy)hexyl] methanesulfonate?
The canonical SMILES for [5-methylsulfonyloxy-2,3,4,6-tetrakis(phenylmethoxy)hexyl] methanesulfonate is CS(=O)(=O)OCC(OCc1ccccc1)C(OCc1ccccc1)C(OCc1ccccc1)C(COCc1ccccc1)OS(C)(=O)=O.
What is the InChIKey of [5-methylsulfonyloxy-2,3,4,6-tetrakis(phenylmethoxy)hexyl] methanesulfonate?
The InChIKey is PSRQUUMTYKKBPW-UHFFFAOYSA-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.
What are the key properties of [5-methylsulfonyloxy-2,3,4,6-tetrakis(phenylmethoxy)hexyl] methanesulfonate?
[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 [5-methylsulfonyloxy-2,3,4,6-tetrakis(phenylmethoxy)hexyl] methanesulfonate is sourced from PubChem (CID 45040497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).