[4-[4-[4-[(3-aminophenyl)methoxy]-3-methylsulfonyloxyphenyl]-2,5-dimethoxy-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate

C30H31NO12S3 — CID 23538825

IUPAC[4-[4-[4-[(3-aminophenyl)methoxy]-3-methylsulfonyloxyphenyl]-2,5-dimethoxy-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate
SMILESCOc1cc(-c2ccc(OS(C)(=O)=O)cc2)c(OC)c(OS(C)(=O)=O)c1-c1ccc(OCc2cccc(N)c2)c(OS(C)(=O)=O)c1
InChIInChI=1S/C30H31NO12S3/c1-38-27-17-24(20-9-12-23(13-10-20)41-44(3,32)33)29(39-2)30(43-46(5,36)37)28(27)21-11-14-25(26(16-21)42-45(4,34)35)40-18-19-7-6-8-22(31)15-19/h6-17H,18,31H2,1-5H3
InChIKeyMPGWXBIROPOFJI-UHFFFAOYSA-N
MW693.77 g/mol
LogP4.21
Rot. Bonds13

About [4-[4-[4-[(3-aminophenyl)methoxy]-3-methylsulfonyloxyphenyl]-2,5-dimethoxy-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate

[4-[4-[4-[(3-aminophenyl)methoxy]-3-methylsulfonyloxyphenyl]-2,5-dimethoxy-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate (PubChem CID 23538825) has the molecular formula C30H31NO12S3 and a molecular weight of 693.77 g/mol. Its IUPAC name is [4-[4-[4-[(3-aminophenyl)methoxy]-3-methylsulfonyloxyphenyl]-2,5-dimethoxy-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-[4-[4-[(3-aminophenyl)methoxy]-3-methylsulfonyloxyphenyl]-2,5-dimethoxy-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate
PubChem CID23538825
Molecular FormulaC30H31NO12S3
Molecular Weight693.77 g/mol
Exact Mass693.10
IUPAC Name[4-[4-[4-[(3-aminophenyl)methoxy]-3-methylsulfonyloxyphenyl]-2,5-dimethoxy-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate
SMILESCOc1cc(-c2ccc(OS(C)(=O)=O)cc2)c(OC)c(OS(C)(=O)=O)c1-c1ccc(OCc2cccc(N)c2)c(OS(C)(=O)=O)c1
InChIInChI=1S/C30H31NO12S3/c1-38-27-17-24(20-9-12-23(13-10-20)41-44(3,32)33)29(39-2)30(43-46(5,36)37)28(27)21-11-14-25(26(16-21)42-45(4,34)35)40-18-19-7-6-8-22(31)15-19/h6-17H,18,31H2,1-5H3
InChIKeyMPGWXBIROPOFJI-UHFFFAOYSA-N
XLogP4.21
TPSA183.82 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.77
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[4-[(3-aminophenyl)methoxy]-3-methylsulfonyloxyphenyl]-2,5-dimethoxy-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate?
The IUPAC name of [4-[4-[4-[(3-aminophenyl)methoxy]-3-methylsulfonyloxyphenyl]-2,5-dimethoxy-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate (CID 23538825) is [4-[4-[4-[(3-aminophenyl)methoxy]-3-methylsulfonyloxyphenyl]-2,5-dimethoxy-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate.
What is the SMILES notation for [4-[4-[4-[(3-aminophenyl)methoxy]-3-methylsulfonyloxyphenyl]-2,5-dimethoxy-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate?
The canonical SMILES for [4-[4-[4-[(3-aminophenyl)methoxy]-3-methylsulfonyloxyphenyl]-2,5-dimethoxy-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate is COc1cc(-c2ccc(OS(C)(=O)=O)cc2)c(OC)c(OS(C)(=O)=O)c1-c1ccc(OCc2cccc(N)c2)c(OS(C)(=O)=O)c1.
What is the InChIKey of [4-[4-[4-[(3-aminophenyl)methoxy]-3-methylsulfonyloxyphenyl]-2,5-dimethoxy-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate?
The InChIKey is MPGWXBIROPOFJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31NO12S3/c1-38-27-17-24(20-9-12-23(13-10-20)41-44(3,32)33)29(39-2)30(43-46(5,36)37)28(27)21-11-14-25(26(16-21)42-45(4,34)35)40-18-19-7-6-8-22(31)15-19/h6-17H,18,31H2,1-5H3.
What are the key properties of [4-[4-[4-[(3-aminophenyl)methoxy]-3-methylsulfonyloxyphenyl]-2,5-dimethoxy-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate?
[4-[4-[4-[(3-aminophenyl)methoxy]-3-methylsulfonyloxyphenyl]-2,5-dimethoxy-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate has a molecular weight of 693.77 g/mol, XLogP of 4.21, 13 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[4-[(3-aminophenyl)methoxy]-3-methylsulfonyloxyphenyl]-2,5-dimethoxy-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate is sourced from PubChem (CID 23538825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).