[5-[4-(3-amino-4-methylphenyl)-3,6-dimethoxy-2-methylsulfonyloxyphenyl]-2-phenylmethoxyphenyl] methanesulfonate

C30H31NO9S2 — CID 23539143

IUPAC[5-[4-(3-amino-4-methylphenyl)-3,6-dimethoxy-2-methylsulfonyloxyphenyl]-2-phenylmethoxyphenyl] methanesulfonate
SMILESCOc1cc(-c2ccc(C)c(N)c2)c(OC)c(OS(C)(=O)=O)c1-c1ccc(OCc2ccccc2)c(OS(C)(=O)=O)c1
InChIInChI=1S/C30H31NO9S2/c1-19-11-12-21(15-24(19)31)23-17-27(36-2)28(30(29(23)37-3)40-42(5,34)35)22-13-14-25(26(16-22)39-41(4,32)33)38-18-20-9-7-6-8-10-20/h6-17H,18,31H2,1-5H3
InChIKeyHZBXNTDKWPVOSS-UHFFFAOYSA-N
MW613.71 g/mol
LogP5.18
Rot. Bonds11

About [5-[4-(3-amino-4-methylphenyl)-3,6-dimethoxy-2-methylsulfonyloxyphenyl]-2-phenylmethoxyphenyl] methanesulfonate

[5-[4-(3-amino-4-methylphenyl)-3,6-dimethoxy-2-methylsulfonyloxyphenyl]-2-phenylmethoxyphenyl] methanesulfonate (PubChem CID 23539143) has the molecular formula C30H31NO9S2 and a molecular weight of 613.71 g/mol. Its IUPAC name is [5-[4-(3-amino-4-methylphenyl)-3,6-dimethoxy-2-methylsulfonyloxyphenyl]-2-phenylmethoxyphenyl] methanesulfonate.

Molecular Properties

Compound Name[5-[4-(3-amino-4-methylphenyl)-3,6-dimethoxy-2-methylsulfonyloxyphenyl]-2-phenylmethoxyphenyl] methanesulfonate
PubChem CID23539143
Molecular FormulaC30H31NO9S2
Molecular Weight613.71 g/mol
Exact Mass613.14
IUPAC Name[5-[4-(3-amino-4-methylphenyl)-3,6-dimethoxy-2-methylsulfonyloxyphenyl]-2-phenylmethoxyphenyl] methanesulfonate
SMILESCOc1cc(-c2ccc(C)c(N)c2)c(OC)c(OS(C)(=O)=O)c1-c1ccc(OCc2ccccc2)c(OS(C)(=O)=O)c1
InChIInChI=1S/C30H31NO9S2/c1-19-11-12-21(15-24(19)31)23-17-27(36-2)28(30(29(23)37-3)40-42(5,34)35)22-13-14-25(26(16-22)39-41(4,32)33)38-18-20-9-7-6-8-10-20/h6-17H,18,31H2,1-5H3
InChIKeyHZBXNTDKWPVOSS-UHFFFAOYSA-N
XLogP5.18
TPSA140.45 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.71
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[5-[4-[4-(hydroxymethyl)phenyl]-3,6-dimethoxy-2-methylsulfonyloxyphenyl]-2-phenylmethoxyphenyl] methanesulfonate
CID 23539004
[5-[4-(5-amino-2-pyridinyl)-3,6-dimethoxy-2-methylsulfonyloxyphenyl]-2-phenylmethoxyphenyl] methanesulfonate
CID 20585522
[5-[3,6-dimethoxy-4-[4-(2-methoxyacetyl)phenyl]-2-methylsulfonyloxyphenyl]-2-phenylmethoxyphenyl] methanesulfonate
CID 23538146
[2-(3-hydroxy-4-phenylmethoxyphenyl)-3,6-dimethoxy-5-(4-propan-2-ylphenyl)phenyl] methanesulfonate
CID 23538765
methyl 2-[4-(3-hydroxy-4-phenylmethoxyphenyl)-2,5-dimethoxy-3-methylsulfonyloxyphenyl]benzoate
CID 23539338
[4-[3-amino-4-(3-hydroxy-4-phenylmethoxyphenyl)-2,5-dimethoxyphenyl]phenyl] methanesulfonate
CID 23539095
[4-[[4-[3,6-dimethoxy-2-methylsulfonyloxy-4-(4-methylsulfonyloxyphenyl)phenyl]-2-methylsulfonyloxyphenoxy]methyl]phenyl] acetate
CID 23538931
[4-[2,3-dimethoxy-4-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-5-methylsulfonyloxyphenyl]phenyl] methanesulfonate
CID 58863952
[4-[3-acetamido-2,5-dimethoxy-4-(3-methylsulfonyloxy-4-phenylmethoxyphenyl)phenyl]phenyl] methanesulfonate
CID 23539359
[4-[4-(3-fluoro-4-phenylmethoxyphenyl)-5-methoxy-2-(methoxymethoxy)-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate
CID 23538555
[4-[4-[3,5-dimethyl-4-[(4-methylphenyl)methoxy]phenyl]-2,5-dimethoxy-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate
CID 23538334
[4-[2,5-dimethoxy-3-(methoxymethoxy)-4-(3-methylsulfonyloxy-4-phenylmethoxyphenyl)phenyl]phenyl] methanesulfonate;[4-[2,5-dimethoxy-4-(3-methylsulfonyloxy-4-phenylmethoxyphenyl)-3-propoxyphenyl]phenyl] methanesulfonate;[4-[3-hydroxy-2,5-dimethoxy-4-(3-methylsulfonyloxy-4-phenylmethoxyphenyl)phenyl]phenyl] methanesulfonate;5-[4-(4-hydroxyphenyl)-3,6-dimethoxy-2-(methoxymethoxy)phenyl]-2-phenylmethoxyphenol;5-[4-(4-hydroxyphenyl)-3,6-dimethoxy-2-propoxyphenyl]-2-phenylmethoxyphenol;[4-[4-(3-hydroxy-4-phenylmethoxyphenyl)-2,5-dimethoxy-3-(methoxymethoxy)phenyl]phenyl] methanesulfonate
CID 162002661

Frequently Asked Questions

What is the IUPAC name of [5-[4-(3-amino-4-methylphenyl)-3,6-dimethoxy-2-methylsulfonyloxyphenyl]-2-phenylmethoxyphenyl] methanesulfonate?
The IUPAC name of [5-[4-(3-amino-4-methylphenyl)-3,6-dimethoxy-2-methylsulfonyloxyphenyl]-2-phenylmethoxyphenyl] methanesulfonate (CID 23539143) is [5-[4-(3-amino-4-methylphenyl)-3,6-dimethoxy-2-methylsulfonyloxyphenyl]-2-phenylmethoxyphenyl] methanesulfonate.
What is the SMILES notation for [5-[4-(3-amino-4-methylphenyl)-3,6-dimethoxy-2-methylsulfonyloxyphenyl]-2-phenylmethoxyphenyl] methanesulfonate?
The canonical SMILES for [5-[4-(3-amino-4-methylphenyl)-3,6-dimethoxy-2-methylsulfonyloxyphenyl]-2-phenylmethoxyphenyl] methanesulfonate is COc1cc(-c2ccc(C)c(N)c2)c(OC)c(OS(C)(=O)=O)c1-c1ccc(OCc2ccccc2)c(OS(C)(=O)=O)c1.
What is the InChIKey of [5-[4-(3-amino-4-methylphenyl)-3,6-dimethoxy-2-methylsulfonyloxyphenyl]-2-phenylmethoxyphenyl] methanesulfonate?
The InChIKey is HZBXNTDKWPVOSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31NO9S2/c1-19-11-12-21(15-24(19)31)23-17-27(36-2)28(30(29(23)37-3)40-42(5,34)35)22-13-14-25(26(16-22)39-41(4,32)33)38-18-20-9-7-6-8-10-20/h6-17H,18,31H2,1-5H3.
What are the key properties of [5-[4-(3-amino-4-methylphenyl)-3,6-dimethoxy-2-methylsulfonyloxyphenyl]-2-phenylmethoxyphenyl] methanesulfonate?
[5-[4-(3-amino-4-methylphenyl)-3,6-dimethoxy-2-methylsulfonyloxyphenyl]-2-phenylmethoxyphenyl] methanesulfonate has a molecular weight of 613.71 g/mol, XLogP of 5.18, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-(3-amino-4-methylphenyl)-3,6-dimethoxy-2-methylsulfonyloxyphenyl]-2-phenylmethoxyphenyl] methanesulfonate is sourced from PubChem (CID 23539143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).