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

C31H32O10S2 — CID 58863952

IUPAC[4-[2,3-dimethoxy-4-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-5-methylsulfonyloxyphenyl]phenyl] methanesulfonate
SMILESCOc1cc(-c2c(OS(C)(=O)=O)cc(-c3ccc(OS(C)(=O)=O)cc3)c(OC)c2OC)ccc1OCc1ccc(C)cc1
InChIInChI=1S/C31H32O10S2/c1-20-7-9-21(10-8-20)19-39-26-16-13-23(17-27(26)36-2)29-28(41-43(6,34)35)18-25(30(37-3)31(29)38-4)22-11-14-24(15-12-22)40-42(5,32)33/h7-18H,19H2,1-6H3
InChIKeyFXQGIFSMDYDQQS-UHFFFAOYSA-N
MW628.72 g/mol
LogP5.61
Rot. Bonds12

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

[4-[2,3-dimethoxy-4-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-5-methylsulfonyloxyphenyl]phenyl] methanesulfonate (PubChem CID 58863952) has the molecular formula C31H32O10S2 and a molecular weight of 628.72 g/mol. Its IUPAC name is [4-[2,3-dimethoxy-4-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-5-methylsulfonyloxyphenyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-[2,3-dimethoxy-4-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-5-methylsulfonyloxyphenyl]phenyl] methanesulfonate
PubChem CID58863952
Molecular FormulaC31H32O10S2
Molecular Weight628.72 g/mol
Exact Mass628.14
IUPAC Name[4-[2,3-dimethoxy-4-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-5-methylsulfonyloxyphenyl]phenyl] methanesulfonate
SMILESCOc1cc(-c2c(OS(C)(=O)=O)cc(-c3ccc(OS(C)(=O)=O)cc3)c(OC)c2OC)ccc1OCc1ccc(C)cc1
InChIInChI=1S/C31H32O10S2/c1-20-7-9-21(10-8-20)19-39-26-16-13-23(17-27(26)36-2)29-28(41-43(6,34)35)18-25(30(37-3)31(29)38-4)22-11-14-24(15-12-22)40-42(5,32)33/h7-18H,19H2,1-6H3
InChIKeyFXQGIFSMDYDQQS-UHFFFAOYSA-N
XLogP5.61
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.72
LogP ≤ 55.61
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

[4-[3,5-dimethoxy-4-[4-[(4-methylphenyl)methoxy]-3-methylsulfonyloxyphenyl]phenyl]phenyl] methanesulfonate
CID 23538110
[4-[[4-[3,6-dimethoxy-2-methylsulfonyloxy-4-(4-methylsulfonyloxyphenyl)phenyl]-2-methylsulfonyloxyphenoxy]methyl]phenyl] acetate
CID 23538931
[4-[4-[3,5-dimethyl-4-[(4-methylphenyl)methoxy]phenyl]-2,5-dimethoxy-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate
CID 23538334
[5-[4-[4-(hydroxymethyl)phenyl]-3,6-dimethoxy-2-methylsulfonyloxyphenyl]-2-phenylmethoxyphenyl] methanesulfonate
CID 23539004
[4-[2,5-difluoro-4-[4-[(4-methylphenyl)methoxy]-3-methylsulfonyloxyphenyl]phenyl]phenyl] methanesulfonate
CID 23538195
[4-[3-acetamido-2,5-dimethoxy-4-(3-methylsulfonyloxy-4-phenylmethoxyphenyl)phenyl]phenyl] methanesulfonate
CID 23539359
[4-[4-(4-but-3-ynoxy-3-methoxyphenyl)-2,5-dimethoxy-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate
CID 21049236
[4-[4-[4-[(2Z)-2-amino-2-hydroxyiminoethoxy]-3-methylsulfonyloxyphenyl]-2,5-dimethoxy-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate
CID 23538512
[5-[4-(3-amino-4-methylphenyl)-3,6-dimethoxy-2-methylsulfonyloxyphenyl]-2-phenylmethoxyphenyl] methanesulfonate
CID 23539143
[4-[4-[4-(2-hydrazinyl-2-oxoethoxy)-3-methylsulfonyloxyphenyl]-2,5-dimethoxy-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate
CID 23538494
[5-[3,6-dimethoxy-4-[4-(2-methoxyacetyl)phenyl]-2-methylsulfonyloxyphenyl]-2-phenylmethoxyphenyl] methanesulfonate
CID 23538146
[4-[4-[4-(dichloromethoxy)-3-methylsulfonyloxyphenyl]-2,5-dimethoxy-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate
CID 23538675

Frequently Asked Questions

What is the IUPAC name of [4-[2,3-dimethoxy-4-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-5-methylsulfonyloxyphenyl]phenyl] methanesulfonate?
The IUPAC name of [4-[2,3-dimethoxy-4-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-5-methylsulfonyloxyphenyl]phenyl] methanesulfonate (CID 58863952) is [4-[2,3-dimethoxy-4-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-5-methylsulfonyloxyphenyl]phenyl] methanesulfonate.
What is the SMILES notation for [4-[2,3-dimethoxy-4-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-5-methylsulfonyloxyphenyl]phenyl] methanesulfonate?
The canonical SMILES for [4-[2,3-dimethoxy-4-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-5-methylsulfonyloxyphenyl]phenyl] methanesulfonate is COc1cc(-c2c(OS(C)(=O)=O)cc(-c3ccc(OS(C)(=O)=O)cc3)c(OC)c2OC)ccc1OCc1ccc(C)cc1.
What is the InChIKey of [4-[2,3-dimethoxy-4-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-5-methylsulfonyloxyphenyl]phenyl] methanesulfonate?
The InChIKey is FXQGIFSMDYDQQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32O10S2/c1-20-7-9-21(10-8-20)19-39-26-16-13-23(17-27(26)36-2)29-28(41-43(6,34)35)18-25(30(37-3)31(29)38-4)22-11-14-24(15-12-22)40-42(5,32)33/h7-18H,19H2,1-6H3.
What are the key properties of [4-[2,3-dimethoxy-4-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-5-methylsulfonyloxyphenyl]phenyl] methanesulfonate?
[4-[2,3-dimethoxy-4-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-5-methylsulfonyloxyphenyl]phenyl] methanesulfonate has a molecular weight of 628.72 g/mol, XLogP of 5.61, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2,3-dimethoxy-4-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-5-methylsulfonyloxyphenyl]phenyl] methanesulfonate is sourced from PubChem (CID 58863952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).