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

C29H28FNO9S2 — CID 23538998

IUPAC[5-[4-(4-amino-3-fluorophenyl)-3,6-dimethoxy-2-methylsulfonyloxyphenyl]-2-phenylmethoxyphenyl] methanesulfonate
SMILESCOc1cc(-c2ccc(N)c(F)c2)c(OC)c(OS(C)(=O)=O)c1-c1ccc(OCc2ccccc2)c(OS(C)(=O)=O)c1
InChIInChI=1S/C29H28FNO9S2/c1-36-26-16-21(19-10-12-23(31)22(30)14-19)28(37-2)29(40-42(4,34)35)27(26)20-11-13-24(25(15-20)39-41(3,32)33)38-17-18-8-6-5-7-9-18/h5-16H,17,31H2,1-4H3
InChIKeyKJRRDSROHKOYCM-UHFFFAOYSA-N
MW617.67 g/mol
LogP5.01
Rot. Bonds11

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

[5-[4-(4-amino-3-fluorophenyl)-3,6-dimethoxy-2-methylsulfonyloxyphenyl]-2-phenylmethoxyphenyl] methanesulfonate (PubChem CID 23538998) has the molecular formula C29H28FNO9S2 and a molecular weight of 617.67 g/mol. Its IUPAC name is [5-[4-(4-amino-3-fluorophenyl)-3,6-dimethoxy-2-methylsulfonyloxyphenyl]-2-phenylmethoxyphenyl] methanesulfonate.

Molecular Properties

Compound Name[5-[4-(4-amino-3-fluorophenyl)-3,6-dimethoxy-2-methylsulfonyloxyphenyl]-2-phenylmethoxyphenyl] methanesulfonate
PubChem CID23538998
Molecular FormulaC29H28FNO9S2
Molecular Weight617.67 g/mol
Exact Mass617.12
IUPAC Name[5-[4-(4-amino-3-fluorophenyl)-3,6-dimethoxy-2-methylsulfonyloxyphenyl]-2-phenylmethoxyphenyl] methanesulfonate
SMILESCOc1cc(-c2ccc(N)c(F)c2)c(OC)c(OS(C)(=O)=O)c1-c1ccc(OCc2ccccc2)c(OS(C)(=O)=O)c1
InChIInChI=1S/C29H28FNO9S2/c1-36-26-16-21(19-10-12-23(31)22(30)14-19)28(37-2)29(40-42(4,34)35)27(26)20-11-13-24(25(15-20)39-41(3,32)33)38-17-18-8-6-5-7-9-18/h5-16H,17,31H2,1-4H3
InChIKeyKJRRDSROHKOYCM-UHFFFAOYSA-N
XLogP5.01
TPSA140.45 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.67
LogP ≤ 55.01
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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Frequently Asked Questions

What is the IUPAC name of [5-[4-(4-amino-3-fluorophenyl)-3,6-dimethoxy-2-methylsulfonyloxyphenyl]-2-phenylmethoxyphenyl] methanesulfonate?
The IUPAC name of [5-[4-(4-amino-3-fluorophenyl)-3,6-dimethoxy-2-methylsulfonyloxyphenyl]-2-phenylmethoxyphenyl] methanesulfonate (CID 23538998) is [5-[4-(4-amino-3-fluorophenyl)-3,6-dimethoxy-2-methylsulfonyloxyphenyl]-2-phenylmethoxyphenyl] methanesulfonate.
What is the SMILES notation for [5-[4-(4-amino-3-fluorophenyl)-3,6-dimethoxy-2-methylsulfonyloxyphenyl]-2-phenylmethoxyphenyl] methanesulfonate?
The canonical SMILES for [5-[4-(4-amino-3-fluorophenyl)-3,6-dimethoxy-2-methylsulfonyloxyphenyl]-2-phenylmethoxyphenyl] methanesulfonate is COc1cc(-c2ccc(N)c(F)c2)c(OC)c(OS(C)(=O)=O)c1-c1ccc(OCc2ccccc2)c(OS(C)(=O)=O)c1.
What is the InChIKey of [5-[4-(4-amino-3-fluorophenyl)-3,6-dimethoxy-2-methylsulfonyloxyphenyl]-2-phenylmethoxyphenyl] methanesulfonate?
The InChIKey is KJRRDSROHKOYCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FNO9S2/c1-36-26-16-21(19-10-12-23(31)22(30)14-19)28(37-2)29(40-42(4,34)35)27(26)20-11-13-24(25(15-20)39-41(3,32)33)38-17-18-8-6-5-7-9-18/h5-16H,17,31H2,1-4H3.
What are the key properties of [5-[4-(4-amino-3-fluorophenyl)-3,6-dimethoxy-2-methylsulfonyloxyphenyl]-2-phenylmethoxyphenyl] methanesulfonate?
[5-[4-(4-amino-3-fluorophenyl)-3,6-dimethoxy-2-methylsulfonyloxyphenyl]-2-phenylmethoxyphenyl] methanesulfonate has a molecular weight of 617.67 g/mol, XLogP of 5.01, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-(4-amino-3-fluorophenyl)-3,6-dimethoxy-2-methylsulfonyloxyphenyl]-2-phenylmethoxyphenyl] methanesulfonate is sourced from PubChem (CID 23538998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).