[4-[4-(4-amino-3-fluorophenyl)-2,5-dimethoxy-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate

C22H22FNO8S2 — CID 23538908

IUPAC[4-[4-(4-amino-3-fluorophenyl)-2,5-dimethoxy-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate
SMILESCOc1cc(-c2ccc(OS(C)(=O)=O)cc2)c(OC)c(OS(C)(=O)=O)c1-c1ccc(N)c(F)c1
InChIInChI=1S/C22H22FNO8S2/c1-29-19-12-16(13-5-8-15(9-6-13)31-33(3,25)26)21(30-2)22(32-34(4,27)28)20(19)14-7-10-18(24)17(23)11-14/h5-12H,24H2,1-4H3
InChIKeySEKBKMWXUJYELU-UHFFFAOYSA-N
MW511.55 g/mol
LogP3.44
Rot. Bonds8

About [4-[4-(4-amino-3-fluorophenyl)-2,5-dimethoxy-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate

[4-[4-(4-amino-3-fluorophenyl)-2,5-dimethoxy-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate (PubChem CID 23538908) has the molecular formula C22H22FNO8S2 and a molecular weight of 511.55 g/mol. Its IUPAC name is [4-[4-(4-amino-3-fluorophenyl)-2,5-dimethoxy-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-[4-(4-amino-3-fluorophenyl)-2,5-dimethoxy-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate
PubChem CID23538908
Molecular FormulaC22H22FNO8S2
Molecular Weight511.55 g/mol
Exact Mass511.08
IUPAC Name[4-[4-(4-amino-3-fluorophenyl)-2,5-dimethoxy-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate
SMILESCOc1cc(-c2ccc(OS(C)(=O)=O)cc2)c(OC)c(OS(C)(=O)=O)c1-c1ccc(N)c(F)c1
InChIInChI=1S/C22H22FNO8S2/c1-29-19-12-16(13-5-8-15(9-6-13)31-33(3,25)26)21(30-2)22(32-34(4,27)28)20(19)14-7-10-18(24)17(23)11-14/h5-12H,24H2,1-4H3
InChIKeySEKBKMWXUJYELU-UHFFFAOYSA-N
XLogP3.44
TPSA131.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.55
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-amino-3-fluorophenyl)-2,5-dimethoxy-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate?
The IUPAC name of [4-[4-(4-amino-3-fluorophenyl)-2,5-dimethoxy-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate (CID 23538908) is [4-[4-(4-amino-3-fluorophenyl)-2,5-dimethoxy-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate.
What is the SMILES notation for [4-[4-(4-amino-3-fluorophenyl)-2,5-dimethoxy-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate?
The canonical SMILES for [4-[4-(4-amino-3-fluorophenyl)-2,5-dimethoxy-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate is COc1cc(-c2ccc(OS(C)(=O)=O)cc2)c(OC)c(OS(C)(=O)=O)c1-c1ccc(N)c(F)c1.
What is the InChIKey of [4-[4-(4-amino-3-fluorophenyl)-2,5-dimethoxy-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate?
The InChIKey is SEKBKMWXUJYELU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FNO8S2/c1-29-19-12-16(13-5-8-15(9-6-13)31-33(3,25)26)21(30-2)22(32-34(4,27)28)20(19)14-7-10-18(24)17(23)11-14/h5-12H,24H2,1-4H3.
What are the key properties of [4-[4-(4-amino-3-fluorophenyl)-2,5-dimethoxy-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate?
[4-[4-(4-amino-3-fluorophenyl)-2,5-dimethoxy-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate has a molecular weight of 511.55 g/mol, XLogP of 3.44, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(4-amino-3-fluorophenyl)-2,5-dimethoxy-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate is sourced from PubChem (CID 23538908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).