ethane;methyl 2-[4-[2-[8,8-dimethyl-5-(trifluoromethylsulfonyloxy)-7H-naphthalen-2-yl]ethynyl]-2-fluorophenyl]acetate

C26H26F4O5S — CID 143065694

IUPACethane;methyl 2-[4-[2-[8,8-dimethyl-5-(trifluoromethylsulfonyloxy)-7H-naphthalen-2-yl]ethynyl]-2-fluorophenyl]acetate
SMILESCC.COC(=O)Cc1ccc(C#Cc2ccc3c(c2)C(C)(C)CC=C3OS(=O)(=O)C(F)(F)F)cc1F
InChIInChI=1S/C24H20F4O5S.C2H6/c1-23(2)11-10-21(33-34(30,31)24(26,27)28)18-9-7-15(12-19(18)23)4-5-16-6-8-17(20(25)13-16)14-22(29)32-3;1-2/h6-10,12-13H,11,14H2,1-3H3;1-2H3
InChIKeyAILVEEBWEJHZSS-UHFFFAOYSA-N
MW526.55 g/mol
LogP5.86
Rot. Bonds4

About ethane;methyl 2-[4-[2-[8,8-dimethyl-5-(trifluoromethylsulfonyloxy)-7H-naphthalen-2-yl]ethynyl]-2-fluorophenyl]acetate

ethane;methyl 2-[4-[2-[8,8-dimethyl-5-(trifluoromethylsulfonyloxy)-7H-naphthalen-2-yl]ethynyl]-2-fluorophenyl]acetate (PubChem CID 143065694) has the molecular formula C26H26F4O5S and a molecular weight of 526.55 g/mol. Its IUPAC name is ethane;methyl 2-[4-[2-[8,8-dimethyl-5-(trifluoromethylsulfonyloxy)-7H-naphthalen-2-yl]ethynyl]-2-fluorophenyl]acetate.

Molecular Properties

Compound Nameethane;methyl 2-[4-[2-[8,8-dimethyl-5-(trifluoromethylsulfonyloxy)-7H-naphthalen-2-yl]ethynyl]-2-fluorophenyl]acetate
PubChem CID143065694
Molecular FormulaC26H26F4O5S
Molecular Weight526.55 g/mol
Exact Mass526.14
IUPAC Nameethane;methyl 2-[4-[2-[8,8-dimethyl-5-(trifluoromethylsulfonyloxy)-7H-naphthalen-2-yl]ethynyl]-2-fluorophenyl]acetate
SMILESCC.COC(=O)Cc1ccc(C#Cc2ccc3c(c2)C(C)(C)CC=C3OS(=O)(=O)C(F)(F)F)cc1F
InChIInChI=1S/C24H20F4O5S.C2H6/c1-23(2)11-10-21(33-34(30,31)24(26,27)28)18-9-7-15(12-19(18)23)4-5-16-6-8-17(20(25)13-16)14-22(29)32-3;1-2/h6-10,12-13H,11,14H2,1-3H3;1-2H3
InChIKeyAILVEEBWEJHZSS-UHFFFAOYSA-N
XLogP5.86
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.55
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[2-[5,5-dimethyl-8-(trifluoromethylsulfonyloxy)-6H-naphthalen-2-yl]ethenyl]benzoate
CID 54384200
methyl 4-[4-(chloromethyl)-3-fluorophenyl]but-3-ynoate
CID 170469299
2-[4-[2-(3,5-ditert-butyl-4-methoxyphenyl)ethynyl]-2-fluorophenyl]acetic acid
CID 10111372
ethyl 4-[2-(5-ethylsulfanyl-8,8-dimethyl-7H-naphthalen-2-yl)ethynyl]benzoate
CID 19962321
(6-ethynyl-3H-inden-1-yl) trifluoromethanesulfonate
CID 22888534
methyl 2-(2-fluoro-4-methylsulfanylphenyl)acetate
CID 91881338
methyl 2-[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]acetate
CID 86721971
ethyl 4-[2-(8-acetyloxy-5,5-dimethyl-6H-naphthalen-2-yl)ethynyl]benzoate
CID 19962328
4-[[3-fluoro-4-(2-methoxy-2-oxoethyl)phenyl]sulfonylamino]cyclohexane-1-carboxylic acid
CID 122101413
2-[[3-fluoro-4-(2-methoxy-2-oxoethyl)phenyl]sulfonyl-propan-2-ylamino]acetic acid
CID 122101480
methyl 2-[4-[[5-ethylsulfonyl-2-[2-(1H-indol-5-yl)ethynyl]pyrimidin-4-yl]amino]-2-fluorophenyl]acetate
CID 176913319
methyl 5-(trifluoromethylsulfonyloxy)-8,9-dihydro-7H-benzo[7]annulene-3-carboxylate
CID 88911410

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 2-[4-[2-[8,8-dimethyl-5-(trifluoromethylsulfonyloxy)-7H-naphthalen-2-yl]ethynyl]-2-fluorophenyl]acetate?
The IUPAC name of ethane;methyl 2-[4-[2-[8,8-dimethyl-5-(trifluoromethylsulfonyloxy)-7H-naphthalen-2-yl]ethynyl]-2-fluorophenyl]acetate (CID 143065694) is ethane;methyl 2-[4-[2-[8,8-dimethyl-5-(trifluoromethylsulfonyloxy)-7H-naphthalen-2-yl]ethynyl]-2-fluorophenyl]acetate.
What is the SMILES notation for ethane;methyl 2-[4-[2-[8,8-dimethyl-5-(trifluoromethylsulfonyloxy)-7H-naphthalen-2-yl]ethynyl]-2-fluorophenyl]acetate?
The canonical SMILES for ethane;methyl 2-[4-[2-[8,8-dimethyl-5-(trifluoromethylsulfonyloxy)-7H-naphthalen-2-yl]ethynyl]-2-fluorophenyl]acetate is CC.COC(=O)Cc1ccc(C#Cc2ccc3c(c2)C(C)(C)CC=C3OS(=O)(=O)C(F)(F)F)cc1F.
What is the InChIKey of ethane;methyl 2-[4-[2-[8,8-dimethyl-5-(trifluoromethylsulfonyloxy)-7H-naphthalen-2-yl]ethynyl]-2-fluorophenyl]acetate?
The InChIKey is AILVEEBWEJHZSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F4O5S.C2H6/c1-23(2)11-10-21(33-34(30,31)24(26,27)28)18-9-7-15(12-19(18)23)4-5-16-6-8-17(20(25)13-16)14-22(29)32-3;1-2/h6-10,12-13H,11,14H2,1-3H3;1-2H3.
What are the key properties of ethane;methyl 2-[4-[2-[8,8-dimethyl-5-(trifluoromethylsulfonyloxy)-7H-naphthalen-2-yl]ethynyl]-2-fluorophenyl]acetate?
ethane;methyl 2-[4-[2-[8,8-dimethyl-5-(trifluoromethylsulfonyloxy)-7H-naphthalen-2-yl]ethynyl]-2-fluorophenyl]acetate has a molecular weight of 526.55 g/mol, XLogP of 5.86, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 2-[4-[2-[8,8-dimethyl-5-(trifluoromethylsulfonyloxy)-7H-naphthalen-2-yl]ethynyl]-2-fluorophenyl]acetate is sourced from PubChem (CID 143065694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).