[4-[2-fluoro-3,6-dimethoxy-4-(3-methoxy-4-phenylmethoxyphenyl)-5-methylsulfonyloxyphenyl]phenyl] methanesulfonate

C30H29FO10S2 — CID 21049198

IUPAC[4-[2-fluoro-3,6-dimethoxy-4-(3-methoxy-4-phenylmethoxyphenyl)-5-methylsulfonyloxyphenyl]phenyl] methanesulfonate
SMILESCOc1cc(-c2c(OC)c(F)c(-c3ccc(OS(C)(=O)=O)cc3)c(OC)c2OS(C)(=O)=O)ccc1OCc1ccccc1
InChIInChI=1S/C30H29FO10S2/c1-36-24-17-21(13-16-23(24)39-18-19-9-7-6-8-10-19)26-28(37-2)27(31)25(29(38-3)30(26)41-43(5,34)35)20-11-14-22(15-12-20)40-42(4,32)33/h6-17H,18H2,1-5H3
InChIKeyFJIOZBIEEXAHPI-UHFFFAOYSA-N
MW632.68 g/mol
LogP5.44
Rot. Bonds12

About [4-[2-fluoro-3,6-dimethoxy-4-(3-methoxy-4-phenylmethoxyphenyl)-5-methylsulfonyloxyphenyl]phenyl] methanesulfonate

[4-[2-fluoro-3,6-dimethoxy-4-(3-methoxy-4-phenylmethoxyphenyl)-5-methylsulfonyloxyphenyl]phenyl] methanesulfonate (PubChem CID 21049198) has the molecular formula C30H29FO10S2 and a molecular weight of 632.68 g/mol. Its IUPAC name is [4-[2-fluoro-3,6-dimethoxy-4-(3-methoxy-4-phenylmethoxyphenyl)-5-methylsulfonyloxyphenyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-[2-fluoro-3,6-dimethoxy-4-(3-methoxy-4-phenylmethoxyphenyl)-5-methylsulfonyloxyphenyl]phenyl] methanesulfonate
PubChem CID21049198
Molecular FormulaC30H29FO10S2
Molecular Weight632.68 g/mol
Exact Mass632.12
IUPAC Name[4-[2-fluoro-3,6-dimethoxy-4-(3-methoxy-4-phenylmethoxyphenyl)-5-methylsulfonyloxyphenyl]phenyl] methanesulfonate
SMILESCOc1cc(-c2c(OC)c(F)c(-c3ccc(OS(C)(=O)=O)cc3)c(OC)c2OS(C)(=O)=O)ccc1OCc1ccccc1
InChIInChI=1S/C30H29FO10S2/c1-36-24-17-21(13-16-23(24)39-18-19-9-7-6-8-10-19)26-28(37-2)27(31)25(29(38-3)30(26)41-43(5,34)35)20-11-14-22(15-12-20)40-42(4,32)33/h6-17H,18H2,1-5H3
InChIKeyFJIOZBIEEXAHPI-UHFFFAOYSA-N
XLogP5.44
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.68
LogP ≤ 55.44
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 [4-[2-fluoro-3,6-dimethoxy-4-(3-methoxy-4-phenylmethoxyphenyl)-5-methylsulfonyloxyphenyl]phenyl] methanesulfonate?
The IUPAC name of [4-[2-fluoro-3,6-dimethoxy-4-(3-methoxy-4-phenylmethoxyphenyl)-5-methylsulfonyloxyphenyl]phenyl] methanesulfonate (CID 21049198) is [4-[2-fluoro-3,6-dimethoxy-4-(3-methoxy-4-phenylmethoxyphenyl)-5-methylsulfonyloxyphenyl]phenyl] methanesulfonate.
What is the SMILES notation for [4-[2-fluoro-3,6-dimethoxy-4-(3-methoxy-4-phenylmethoxyphenyl)-5-methylsulfonyloxyphenyl]phenyl] methanesulfonate?
The canonical SMILES for [4-[2-fluoro-3,6-dimethoxy-4-(3-methoxy-4-phenylmethoxyphenyl)-5-methylsulfonyloxyphenyl]phenyl] methanesulfonate is COc1cc(-c2c(OC)c(F)c(-c3ccc(OS(C)(=O)=O)cc3)c(OC)c2OS(C)(=O)=O)ccc1OCc1ccccc1.
What is the InChIKey of [4-[2-fluoro-3,6-dimethoxy-4-(3-methoxy-4-phenylmethoxyphenyl)-5-methylsulfonyloxyphenyl]phenyl] methanesulfonate?
The InChIKey is FJIOZBIEEXAHPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FO10S2/c1-36-24-17-21(13-16-23(24)39-18-19-9-7-6-8-10-19)26-28(37-2)27(31)25(29(38-3)30(26)41-43(5,34)35)20-11-14-22(15-12-20)40-42(4,32)33/h6-17H,18H2,1-5H3.
What are the key properties of [4-[2-fluoro-3,6-dimethoxy-4-(3-methoxy-4-phenylmethoxyphenyl)-5-methylsulfonyloxyphenyl]phenyl] methanesulfonate?
[4-[2-fluoro-3,6-dimethoxy-4-(3-methoxy-4-phenylmethoxyphenyl)-5-methylsulfonyloxyphenyl]phenyl] methanesulfonate has a molecular weight of 632.68 g/mol, XLogP of 5.44, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-fluoro-3,6-dimethoxy-4-(3-methoxy-4-phenylmethoxyphenyl)-5-methylsulfonyloxyphenyl]phenyl] methanesulfonate is sourced from PubChem (CID 21049198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).