methyl 5-[3,6-dimethoxy-2-methylsulfonyloxy-4-(4-methylsulfonyloxyphenyl)phenyl]-3-methylsulfonyloxy-2-(pyridin-2-ylmethoxy)benzoate

C31H31NO14S3 — CID 23539348

IUPACmethyl 5-[3,6-dimethoxy-2-methylsulfonyloxy-4-(4-methylsulfonyloxyphenyl)phenyl]-3-methylsulfonyloxy-2-(pyridin-2-ylmethoxy)benzoate
SMILESCOC(=O)c1cc(-c2c(OC)cc(-c3ccc(OS(C)(=O)=O)cc3)c(OC)c2OS(C)(=O)=O)cc(OS(C)(=O)=O)c1OCc1ccccn1
InChIInChI=1S/C31H31NO14S3/c1-40-25-17-23(19-10-12-22(13-11-19)44-47(4,34)35)29(41-2)30(46-49(6,38)39)27(25)20-15-24(31(33)42-3)28(26(16-20)45-48(5,36)37)43-18-21-9-7-8-14-32-21/h7-17H,18H2,1-6H3
InChIKeyPPACETDSLDXRDY-UHFFFAOYSA-N
MW737.78 g/mol
LogP3.81
Rot. Bonds14

About methyl 5-[3,6-dimethoxy-2-methylsulfonyloxy-4-(4-methylsulfonyloxyphenyl)phenyl]-3-methylsulfonyloxy-2-(pyridin-2-ylmethoxy)benzoate

methyl 5-[3,6-dimethoxy-2-methylsulfonyloxy-4-(4-methylsulfonyloxyphenyl)phenyl]-3-methylsulfonyloxy-2-(pyridin-2-ylmethoxy)benzoate (PubChem CID 23539348) has the molecular formula C31H31NO14S3 and a molecular weight of 737.78 g/mol. Its IUPAC name is methyl 5-[3,6-dimethoxy-2-methylsulfonyloxy-4-(4-methylsulfonyloxyphenyl)phenyl]-3-methylsulfonyloxy-2-(pyridin-2-ylmethoxy)benzoate.

Molecular Properties

Compound Namemethyl 5-[3,6-dimethoxy-2-methylsulfonyloxy-4-(4-methylsulfonyloxyphenyl)phenyl]-3-methylsulfonyloxy-2-(pyridin-2-ylmethoxy)benzoate
PubChem CID23539348
Molecular FormulaC31H31NO14S3
Molecular Weight737.78 g/mol
Exact Mass737.09
IUPAC Namemethyl 5-[3,6-dimethoxy-2-methylsulfonyloxy-4-(4-methylsulfonyloxyphenyl)phenyl]-3-methylsulfonyloxy-2-(pyridin-2-ylmethoxy)benzoate
SMILESCOC(=O)c1cc(-c2c(OC)cc(-c3ccc(OS(C)(=O)=O)cc3)c(OC)c2OS(C)(=O)=O)cc(OS(C)(=O)=O)c1OCc1ccccn1
InChIInChI=1S/C31H31NO14S3/c1-40-25-17-23(19-10-12-22(13-11-19)44-47(4,34)35)29(41-2)30(46-49(6,38)39)27(25)20-15-24(31(33)42-3)28(26(16-20)45-48(5,36)37)43-18-21-9-7-8-14-32-21/h7-17H,18H2,1-6H3
InChIKeyPPACETDSLDXRDY-UHFFFAOYSA-N
XLogP3.81
TPSA196.99 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.78
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

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 methyl 5-[3,6-dimethoxy-2-methylsulfonyloxy-4-(4-methylsulfonyloxyphenyl)phenyl]-3-methylsulfonyloxy-2-(pyridin-2-ylmethoxy)benzoate?
The IUPAC name of methyl 5-[3,6-dimethoxy-2-methylsulfonyloxy-4-(4-methylsulfonyloxyphenyl)phenyl]-3-methylsulfonyloxy-2-(pyridin-2-ylmethoxy)benzoate (CID 23539348) is methyl 5-[3,6-dimethoxy-2-methylsulfonyloxy-4-(4-methylsulfonyloxyphenyl)phenyl]-3-methylsulfonyloxy-2-(pyridin-2-ylmethoxy)benzoate.
What is the SMILES notation for methyl 5-[3,6-dimethoxy-2-methylsulfonyloxy-4-(4-methylsulfonyloxyphenyl)phenyl]-3-methylsulfonyloxy-2-(pyridin-2-ylmethoxy)benzoate?
The canonical SMILES for methyl 5-[3,6-dimethoxy-2-methylsulfonyloxy-4-(4-methylsulfonyloxyphenyl)phenyl]-3-methylsulfonyloxy-2-(pyridin-2-ylmethoxy)benzoate is COC(=O)c1cc(-c2c(OC)cc(-c3ccc(OS(C)(=O)=O)cc3)c(OC)c2OS(C)(=O)=O)cc(OS(C)(=O)=O)c1OCc1ccccn1.
What is the InChIKey of methyl 5-[3,6-dimethoxy-2-methylsulfonyloxy-4-(4-methylsulfonyloxyphenyl)phenyl]-3-methylsulfonyloxy-2-(pyridin-2-ylmethoxy)benzoate?
The InChIKey is PPACETDSLDXRDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31NO14S3/c1-40-25-17-23(19-10-12-22(13-11-19)44-47(4,34)35)29(41-2)30(46-49(6,38)39)27(25)20-15-24(31(33)42-3)28(26(16-20)45-48(5,36)37)43-18-21-9-7-8-14-32-21/h7-17H,18H2,1-6H3.
What are the key properties of methyl 5-[3,6-dimethoxy-2-methylsulfonyloxy-4-(4-methylsulfonyloxyphenyl)phenyl]-3-methylsulfonyloxy-2-(pyridin-2-ylmethoxy)benzoate?
methyl 5-[3,6-dimethoxy-2-methylsulfonyloxy-4-(4-methylsulfonyloxyphenyl)phenyl]-3-methylsulfonyloxy-2-(pyridin-2-ylmethoxy)benzoate has a molecular weight of 737.78 g/mol, XLogP of 3.81, 14 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[3,6-dimethoxy-2-methylsulfonyloxy-4-(4-methylsulfonyloxyphenyl)phenyl]-3-methylsulfonyloxy-2-(pyridin-2-ylmethoxy)benzoate is sourced from PubChem (CID 23539348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).