[5-[2,5-bis(dimethylamino)-4-(3-methylsulfonyloxy-4-phenylmethoxyphenyl)phenyl]-2-phenylmethoxyphenyl] methanesulfonate

C38H40N2O8S2 — CID 23538689

IUPAC[5-[2,5-bis(dimethylamino)-4-(3-methylsulfonyloxy-4-phenylmethoxyphenyl)phenyl]-2-phenylmethoxyphenyl] methanesulfonate
SMILESCN(C)c1cc(-c2ccc(OCc3ccccc3)c(OS(C)(=O)=O)c2)c(N(C)C)cc1-c1ccc(OCc2ccccc2)c(OS(C)(=O)=O)c1
InChIInChI=1S/C38H40N2O8S2/c1-39(2)33-23-32(30-18-20-36(38(22-30)48-50(6,43)44)46-26-28-15-11-8-12-16-28)34(40(3)4)24-31(33)29-17-19-35(37(21-29)47-49(5,41)42)45-25-27-13-9-7-10-14-27/h7-24H,25-26H2,1-6H3
InChIKeyNKBMAHMYNOHKQC-UHFFFAOYSA-N
MW716.88 g/mol
LogP6.99
Rot. Bonds14

About [5-[2,5-bis(dimethylamino)-4-(3-methylsulfonyloxy-4-phenylmethoxyphenyl)phenyl]-2-phenylmethoxyphenyl] methanesulfonate

[5-[2,5-bis(dimethylamino)-4-(3-methylsulfonyloxy-4-phenylmethoxyphenyl)phenyl]-2-phenylmethoxyphenyl] methanesulfonate (PubChem CID 23538689) has the molecular formula C38H40N2O8S2 and a molecular weight of 716.88 g/mol. Its IUPAC name is [5-[2,5-bis(dimethylamino)-4-(3-methylsulfonyloxy-4-phenylmethoxyphenyl)phenyl]-2-phenylmethoxyphenyl] methanesulfonate.

Molecular Properties

Compound Name[5-[2,5-bis(dimethylamino)-4-(3-methylsulfonyloxy-4-phenylmethoxyphenyl)phenyl]-2-phenylmethoxyphenyl] methanesulfonate
PubChem CID23538689
Molecular FormulaC38H40N2O8S2
Molecular Weight716.88 g/mol
Exact Mass716.22
IUPAC Name[5-[2,5-bis(dimethylamino)-4-(3-methylsulfonyloxy-4-phenylmethoxyphenyl)phenyl]-2-phenylmethoxyphenyl] methanesulfonate
SMILESCN(C)c1cc(-c2ccc(OCc3ccccc3)c(OS(C)(=O)=O)c2)c(N(C)C)cc1-c1ccc(OCc2ccccc2)c(OS(C)(=O)=O)c1
InChIInChI=1S/C38H40N2O8S2/c1-39(2)33-23-32(30-18-20-36(38(22-30)48-50(6,43)44)46-26-28-15-11-8-12-16-28)34(40(3)4)24-31(33)29-17-19-35(37(21-29)47-49(5,41)42)45-25-27-13-9-7-10-14-27/h7-24H,25-26H2,1-6H3
InChIKeyNKBMAHMYNOHKQC-UHFFFAOYSA-N
XLogP6.99
TPSA111.68 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.88
LogP ≤ 56.99
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

5-[4-bromo-2,5-bis(dimethylamino)phenyl]-2-phenylmethoxyphenol
CID 23538768
[5-[4-[4-(hydroxymethyl)phenyl]-3,6-dimethoxy-2-methylsulfonyloxyphenyl]-2-phenylmethoxyphenyl] methanesulfonate
CID 23539004
[5-[4-(3-amino-4-methylphenyl)-3,6-dimethoxy-2-methylsulfonyloxyphenyl]-2-phenylmethoxyphenyl] methanesulfonate
CID 23539143
[4-[2,5-difluoro-4-[4-[(4-methylphenyl)methoxy]-3-methylsulfonyloxyphenyl]phenyl]phenyl] methanesulfonate
CID 23538195
methanol;2-phenylmethoxybicyclo[3.1.0]hexa-1,3,5-triene
CID 174530188
(4-bromo-2-ethyl-5-phenylmethoxyphenyl) methanesulfonate
CID 54569256
[5-[3,6-dimethoxy-4-[4-(2-methoxyacetyl)phenyl]-2-methylsulfonyloxyphenyl]-2-phenylmethoxyphenyl] methanesulfonate
CID 23538146
[4-[3-acetamido-2,5-dimethoxy-4-(3-methylsulfonyloxy-4-phenylmethoxyphenyl)phenyl]phenyl] methanesulfonate
CID 23539359
[5-[4-(5-amino-2-pyridinyl)-3,6-dimethoxy-2-methylsulfonyloxyphenyl]-2-phenylmethoxyphenyl] methanesulfonate
CID 20585522
ethanamine;2-phenylmethoxybicyclo[3.1.0]hexa-1,3,5-triene
CID 174428998
[2-[3,4-bis(phenylmethoxy)phenyl]-5-hydroxy-4-oxo-7-phenylmethoxychromen-3-yl] methanesulfonate
CID 11607081
1-[4-(2-chlorophenyl)-2-phenylmethoxyphenyl]ethanone
CID 171037801

Frequently Asked Questions

What is the IUPAC name of [5-[2,5-bis(dimethylamino)-4-(3-methylsulfonyloxy-4-phenylmethoxyphenyl)phenyl]-2-phenylmethoxyphenyl] methanesulfonate?
The IUPAC name of [5-[2,5-bis(dimethylamino)-4-(3-methylsulfonyloxy-4-phenylmethoxyphenyl)phenyl]-2-phenylmethoxyphenyl] methanesulfonate (CID 23538689) is [5-[2,5-bis(dimethylamino)-4-(3-methylsulfonyloxy-4-phenylmethoxyphenyl)phenyl]-2-phenylmethoxyphenyl] methanesulfonate.
What is the SMILES notation for [5-[2,5-bis(dimethylamino)-4-(3-methylsulfonyloxy-4-phenylmethoxyphenyl)phenyl]-2-phenylmethoxyphenyl] methanesulfonate?
The canonical SMILES for [5-[2,5-bis(dimethylamino)-4-(3-methylsulfonyloxy-4-phenylmethoxyphenyl)phenyl]-2-phenylmethoxyphenyl] methanesulfonate is CN(C)c1cc(-c2ccc(OCc3ccccc3)c(OS(C)(=O)=O)c2)c(N(C)C)cc1-c1ccc(OCc2ccccc2)c(OS(C)(=O)=O)c1.
What is the InChIKey of [5-[2,5-bis(dimethylamino)-4-(3-methylsulfonyloxy-4-phenylmethoxyphenyl)phenyl]-2-phenylmethoxyphenyl] methanesulfonate?
The InChIKey is NKBMAHMYNOHKQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40N2O8S2/c1-39(2)33-23-32(30-18-20-36(38(22-30)48-50(6,43)44)46-26-28-15-11-8-12-16-28)34(40(3)4)24-31(33)29-17-19-35(37(21-29)47-49(5,41)42)45-25-27-13-9-7-10-14-27/h7-24H,25-26H2,1-6H3.
What are the key properties of [5-[2,5-bis(dimethylamino)-4-(3-methylsulfonyloxy-4-phenylmethoxyphenyl)phenyl]-2-phenylmethoxyphenyl] methanesulfonate?
[5-[2,5-bis(dimethylamino)-4-(3-methylsulfonyloxy-4-phenylmethoxyphenyl)phenyl]-2-phenylmethoxyphenyl] methanesulfonate has a molecular weight of 716.88 g/mol, XLogP of 6.99, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2,5-bis(dimethylamino)-4-(3-methylsulfonyloxy-4-phenylmethoxyphenyl)phenyl]-2-phenylmethoxyphenyl] methanesulfonate is sourced from PubChem (CID 23538689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).