1,3-bis(phenylmethoxy)propan-2-yl 2-[3-iodo-2-(trifluoromethylsulfonyloxy)naphthalen-1-yl]-3,5-dimethylbenzoate

C37H32F3IO7S — CID 166437486

IUPAC1,3-bis(phenylmethoxy)propan-2-yl 2-[3-iodo-2-(trifluoromethylsulfonyloxy)naphthalen-1-yl]-3,5-dimethylbenzoate
SMILESCc1cc(C)c(-c2c(OS(=O)(=O)C(F)(F)F)c(I)cc3ccccc23)c(C(=O)OC(COCc2ccccc2)COCc2ccccc2)c1
InChIInChI=1S/C37H32F3IO7S/c1-24-17-25(2)33(34-30-16-10-9-15-28(30)19-32(41)35(34)48-49(43,44)37(38,39)40)31(18-24)36(42)47-29(22-45-20-26-11-5-3-6-12-26)23-46-21-27-13-7-4-8-14-27/h3-19,29H,20-23H2,1-2H3
InChIKeyTWNQXICCRXPEDY-UHFFFAOYSA-N
MW804.62 g/mol
LogP8.92
Rot. Bonds13

About 1,3-bis(phenylmethoxy)propan-2-yl 2-[3-iodo-2-(trifluoromethylsulfonyloxy)naphthalen-1-yl]-3,5-dimethylbenzoate

1,3-bis(phenylmethoxy)propan-2-yl 2-[3-iodo-2-(trifluoromethylsulfonyloxy)naphthalen-1-yl]-3,5-dimethylbenzoate (PubChem CID 166437486) has the molecular formula C37H32F3IO7S and a molecular weight of 804.62 g/mol. Its IUPAC name is 1,3-bis(phenylmethoxy)propan-2-yl 2-[3-iodo-2-(trifluoromethylsulfonyloxy)naphthalen-1-yl]-3,5-dimethylbenzoate.

Molecular Properties

Compound Name1,3-bis(phenylmethoxy)propan-2-yl 2-[3-iodo-2-(trifluoromethylsulfonyloxy)naphthalen-1-yl]-3,5-dimethylbenzoate
PubChem CID166437486
Molecular FormulaC37H32F3IO7S
Molecular Weight804.62 g/mol
Exact Mass804.09
IUPAC Name1,3-bis(phenylmethoxy)propan-2-yl 2-[3-iodo-2-(trifluoromethylsulfonyloxy)naphthalen-1-yl]-3,5-dimethylbenzoate
SMILESCc1cc(C)c(-c2c(OS(=O)(=O)C(F)(F)F)c(I)cc3ccccc23)c(C(=O)OC(COCc2ccccc2)COCc2ccccc2)c1
InChIInChI=1S/C37H32F3IO7S/c1-24-17-25(2)33(34-30-16-10-9-15-28(30)19-32(41)35(34)48-49(43,44)37(38,39)40)31(18-24)36(42)47-29(22-45-20-26-11-5-3-6-12-26)23-46-21-27-13-7-4-8-14-27/h3-19,29H,20-23H2,1-2H3
InChIKeyTWNQXICCRXPEDY-UHFFFAOYSA-N
XLogP8.92
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.62
LogP ≤ 58.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

Methyl 1-[2-(trifluoromethylsulfonyloxy)naphthalen-1-yl]naphthalene-2-carboxylate
CID 10813815
Methyl 1-(trifluoromethylsulfonyloxy)benzo[g]phenanthrene-4-carboxylate
CID 10862986
Ethyl 3-[4-[4-[3-[4-(trifluoromethylsulfonyloxy)phenyl]phenyl]phenyl]phenyl]benzoate
CID 134944507
Methyl 1,12-dimethyl-6-iodo-5-(trifluoromethanesulfonyloxy)benzo[c]phenanthrene-8-carboxylate
CID 135391964
(s)-2-Menthyloxycarbonyl-2'-methoxy-1,1'-binaphthyl
CID 129766759
Ethyl 3-(4-methylphenyl)-5-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate
CID 101808857
Ethyl 3-(4-tert-butylphenyl)-5-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate
CID 101808858
Benzyl 6-[3-(1-adamantyl)-4-(trifluoromethylsulfonyloxy)phenyl]naphthalene-2-carboxylate
CID 10508118
Methyl 6-[3-(1-adamantyl)-4-(trifluoromethylsulfonyloxy)phenyl]naphthalene-2-carboxylate
CID 10745112
Benzyl 4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-4-[4-(trifluoromethylsulfonyloxy)phenyl]phenyl]benzoate
CID 18768162
Ethyl 4-[5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-(trifluoromethylsulfonyloxy)phenyl]benzoate
CID 18768167
Ethyl 4-[3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-4-(trifluoromethylsulfonyloxy)phenyl]benzoate
CID 18768237

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(phenylmethoxy)propan-2-yl 2-[3-iodo-2-(trifluoromethylsulfonyloxy)naphthalen-1-yl]-3,5-dimethylbenzoate?
The IUPAC name of 1,3-bis(phenylmethoxy)propan-2-yl 2-[3-iodo-2-(trifluoromethylsulfonyloxy)naphthalen-1-yl]-3,5-dimethylbenzoate (CID 166437486) is 1,3-bis(phenylmethoxy)propan-2-yl 2-[3-iodo-2-(trifluoromethylsulfonyloxy)naphthalen-1-yl]-3,5-dimethylbenzoate.
What is the SMILES notation for 1,3-bis(phenylmethoxy)propan-2-yl 2-[3-iodo-2-(trifluoromethylsulfonyloxy)naphthalen-1-yl]-3,5-dimethylbenzoate?
The canonical SMILES for 1,3-bis(phenylmethoxy)propan-2-yl 2-[3-iodo-2-(trifluoromethylsulfonyloxy)naphthalen-1-yl]-3,5-dimethylbenzoate is Cc1cc(C)c(-c2c(OS(=O)(=O)C(F)(F)F)c(I)cc3ccccc23)c(C(=O)OC(COCc2ccccc2)COCc2ccccc2)c1.
What is the InChIKey of 1,3-bis(phenylmethoxy)propan-2-yl 2-[3-iodo-2-(trifluoromethylsulfonyloxy)naphthalen-1-yl]-3,5-dimethylbenzoate?
The InChIKey is TWNQXICCRXPEDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32F3IO7S/c1-24-17-25(2)33(34-30-16-10-9-15-28(30)19-32(41)35(34)48-49(43,44)37(38,39)40)31(18-24)36(42)47-29(22-45-20-26-11-5-3-6-12-26)23-46-21-27-13-7-4-8-14-27/h3-19,29H,20-23H2,1-2H3.
What are the key properties of 1,3-bis(phenylmethoxy)propan-2-yl 2-[3-iodo-2-(trifluoromethylsulfonyloxy)naphthalen-1-yl]-3,5-dimethylbenzoate?
1,3-bis(phenylmethoxy)propan-2-yl 2-[3-iodo-2-(trifluoromethylsulfonyloxy)naphthalen-1-yl]-3,5-dimethylbenzoate has a molecular weight of 804.62 g/mol, XLogP of 8.92, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(phenylmethoxy)propan-2-yl 2-[3-iodo-2-(trifluoromethylsulfonyloxy)naphthalen-1-yl]-3,5-dimethylbenzoate is sourced from PubChem (CID 166437486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).