[2-[4-(4-ethylsulfonylphenoxy)-7-fluoronaphthalen-2-yl]acetyl] 2-[4-(4-ethylsulfonylphenoxy)-6-(trifluoromethoxy)naphthalen-2-yl]acetate

C41H32F4O10S2 — CID 91412117

IUPAC[2-[4-(4-ethylsulfonylphenoxy)-7-fluoronaphthalen-2-yl]acetyl] 2-[4-(4-ethylsulfonylphenoxy)-6-(trifluoromethoxy)naphthalen-2-yl]acetate
SMILESCCS(=O)(=O)c1ccc(Oc2cc(CC(=O)OC(=O)Cc3cc(Oc4ccc(S(=O)(=O)CC)cc4)c4cc(OC(F)(F)F)ccc4c3)cc3cc(F)ccc23)cc1
InChIInChI=1S/C41H32F4O10S2/c1-3-56(48,49)33-12-8-30(9-13-33)52-37-19-26(18-28-23-29(42)6-16-35(28)37)22-40(47)54-39(46)21-25-17-27-5-7-32(55-41(43,44)45)24-36(27)38(20-25)53-31-10-14-34(15-11-31)57(50,51)4-2/h5-20,23-24H,3-4,21-22H2,1-2H3
InChIKeyUXWFSOFIVKCHPE-UHFFFAOYSA-N
MW824.82 g/mol
LogP9.06
Rot. Bonds13

About [2-[4-(4-ethylsulfonylphenoxy)-7-fluoronaphthalen-2-yl]acetyl] 2-[4-(4-ethylsulfonylphenoxy)-6-(trifluoromethoxy)naphthalen-2-yl]acetate

[2-[4-(4-ethylsulfonylphenoxy)-7-fluoronaphthalen-2-yl]acetyl] 2-[4-(4-ethylsulfonylphenoxy)-6-(trifluoromethoxy)naphthalen-2-yl]acetate (PubChem CID 91412117) has the molecular formula C41H32F4O10S2 and a molecular weight of 824.82 g/mol. Its IUPAC name is [2-[4-(4-ethylsulfonylphenoxy)-7-fluoronaphthalen-2-yl]acetyl] 2-[4-(4-ethylsulfonylphenoxy)-6-(trifluoromethoxy)naphthalen-2-yl]acetate.

Molecular Properties

Compound Name[2-[4-(4-ethylsulfonylphenoxy)-7-fluoronaphthalen-2-yl]acetyl] 2-[4-(4-ethylsulfonylphenoxy)-6-(trifluoromethoxy)naphthalen-2-yl]acetate
PubChem CID91412117
Molecular FormulaC41H32F4O10S2
Molecular Weight824.82 g/mol
Exact Mass824.14
IUPAC Name[2-[4-(4-ethylsulfonylphenoxy)-7-fluoronaphthalen-2-yl]acetyl] 2-[4-(4-ethylsulfonylphenoxy)-6-(trifluoromethoxy)naphthalen-2-yl]acetate
SMILESCCS(=O)(=O)c1ccc(Oc2cc(CC(=O)OC(=O)Cc3cc(Oc4ccc(S(=O)(=O)CC)cc4)c4cc(OC(F)(F)F)ccc4c3)cc3cc(F)ccc23)cc1
InChIInChI=1S/C41H32F4O10S2/c1-3-56(48,49)33-12-8-30(9-13-33)52-37-19-26(18-28-23-29(42)6-16-35(28)37)22-40(47)54-39(46)21-25-17-27-5-7-32(55-41(43,44)45)24-36(27)38(20-25)53-31-10-14-34(15-11-31)57(50,51)4-2/h5-20,23-24H,3-4,21-22H2,1-2H3
InChIKeyUXWFSOFIVKCHPE-UHFFFAOYSA-N
XLogP9.06
TPSA139.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500824.82
LogP ≤ 59.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

[4-(4-Ethanesulfonyl-phenoxy)-6-fluoro-naphthalen-2-yl]-acetic acid
CID 46203581
2-[4-(4-Ethylsulfonylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetic acid
CID 46203582
2-[6-Fluoro-4-(2-fluoro-4-methylsulfonylphenoxy)-3-methylnaphthalen-2-yl]acetic acid
CID 46203584
2-[4-(4-Ethylsulfonyl-3-methylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetic acid
CID 46203585
2-[4-(4-Butylsulfonylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetic acid
CID 46203912
2-[6-Fluoro-4-[4-(4-methoxyphenyl)sulfonylphenoxy]-3-methylnaphthalen-2-yl]acetic acid
CID 59326481
2-[6-Fluoro-4-(3-fluoro-4-methylsulfonylphenoxy)-3-methylnaphthalen-2-yl]acetic acid
CID 59326497
2-[4-(4-Ethylsulfonyl-3-fluorophenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetic acid
CID 59326498
Methyl 2-[4-(4-ethylsulfonylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetate
CID 59326503
2-[4-(4-Ethylsulfonylphenoxy)-7-fluoronaphthalen-2-yl]acetic acid
CID 59326507
3-[4-(4-Ethylsulfonylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]propanoic acid
CID 59326509
2-[6-Fluoro-4-(4-propan-2-ylsulfonylphenoxy)naphthalen-2-yl]acetic acid
CID 59326510

Frequently Asked Questions

What is the IUPAC name of [2-[4-(4-ethylsulfonylphenoxy)-7-fluoronaphthalen-2-yl]acetyl] 2-[4-(4-ethylsulfonylphenoxy)-6-(trifluoromethoxy)naphthalen-2-yl]acetate?
The IUPAC name of [2-[4-(4-ethylsulfonylphenoxy)-7-fluoronaphthalen-2-yl]acetyl] 2-[4-(4-ethylsulfonylphenoxy)-6-(trifluoromethoxy)naphthalen-2-yl]acetate (CID 91412117) is [2-[4-(4-ethylsulfonylphenoxy)-7-fluoronaphthalen-2-yl]acetyl] 2-[4-(4-ethylsulfonylphenoxy)-6-(trifluoromethoxy)naphthalen-2-yl]acetate.
What is the SMILES notation for [2-[4-(4-ethylsulfonylphenoxy)-7-fluoronaphthalen-2-yl]acetyl] 2-[4-(4-ethylsulfonylphenoxy)-6-(trifluoromethoxy)naphthalen-2-yl]acetate?
The canonical SMILES for [2-[4-(4-ethylsulfonylphenoxy)-7-fluoronaphthalen-2-yl]acetyl] 2-[4-(4-ethylsulfonylphenoxy)-6-(trifluoromethoxy)naphthalen-2-yl]acetate is CCS(=O)(=O)c1ccc(Oc2cc(CC(=O)OC(=O)Cc3cc(Oc4ccc(S(=O)(=O)CC)cc4)c4cc(OC(F)(F)F)ccc4c3)cc3cc(F)ccc23)cc1.
What is the InChIKey of [2-[4-(4-ethylsulfonylphenoxy)-7-fluoronaphthalen-2-yl]acetyl] 2-[4-(4-ethylsulfonylphenoxy)-6-(trifluoromethoxy)naphthalen-2-yl]acetate?
The InChIKey is UXWFSOFIVKCHPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H32F4O10S2/c1-3-56(48,49)33-12-8-30(9-13-33)52-37-19-26(18-28-23-29(42)6-16-35(28)37)22-40(47)54-39(46)21-25-17-27-5-7-32(55-41(43,44)45)24-36(27)38(20-25)53-31-10-14-34(15-11-31)57(50,51)4-2/h5-20,23-24H,3-4,21-22H2,1-2H3.
What are the key properties of [2-[4-(4-ethylsulfonylphenoxy)-7-fluoronaphthalen-2-yl]acetyl] 2-[4-(4-ethylsulfonylphenoxy)-6-(trifluoromethoxy)naphthalen-2-yl]acetate?
[2-[4-(4-ethylsulfonylphenoxy)-7-fluoronaphthalen-2-yl]acetyl] 2-[4-(4-ethylsulfonylphenoxy)-6-(trifluoromethoxy)naphthalen-2-yl]acetate has a molecular weight of 824.82 g/mol, XLogP of 9.06, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(4-ethylsulfonylphenoxy)-7-fluoronaphthalen-2-yl]acetyl] 2-[4-(4-ethylsulfonylphenoxy)-6-(trifluoromethoxy)naphthalen-2-yl]acetate is sourced from PubChem (CID 91412117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).