2-[4-(4-ethylsulfonyl-3-methylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]-2-[6-fluoro-4-(2-fluoro-4-methylsulfonylphenoxy)-3-methylnaphthalen-2-yl]butanedioic acid

C42H35F3O10S2 — CID 67304716

IUPAC2-[4-(4-ethylsulfonyl-3-methylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]-2-[6-fluoro-4-(2-fluoro-4-methylsulfonylphenoxy)-3-methylnaphthalen-2-yl]butanedioic acid
SMILESCCS(=O)(=O)c1ccc(Oc2c(C)c(C(CC(=O)O)(C(=O)O)c3cc4ccc(F)cc4c(Oc4ccc(S(C)(=O)=O)cc4F)c3C)cc3ccc(F)cc23)cc1C
InChIInChI=1S/C42H35F3O10S2/c1-6-57(52,53)37-14-11-29(15-22(37)2)54-39-23(3)33(16-25-7-9-27(43)18-31(25)39)42(41(48)49,21-38(46)47)34-17-26-8-10-28(44)19-32(26)40(24(34)4)55-36-13-12-30(20-35(36)45)56(5,50)51/h7-20H,6,21H2,1-5H3,(H,46,47)(H,48,49)
InChIKeyKGPHCKSDAIMJJV-UHFFFAOYSA-N
MW820.86 g/mol
LogP8.96
Rot. Bonds12

About 2-[4-(4-ethylsulfonyl-3-methylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]-2-[6-fluoro-4-(2-fluoro-4-methylsulfonylphenoxy)-3-methylnaphthalen-2-yl]butanedioic acid

2-[4-(4-ethylsulfonyl-3-methylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]-2-[6-fluoro-4-(2-fluoro-4-methylsulfonylphenoxy)-3-methylnaphthalen-2-yl]butanedioic acid (PubChem CID 67304716) has the molecular formula C42H35F3O10S2 and a molecular weight of 820.86 g/mol. Its IUPAC name is 2-[4-(4-ethylsulfonyl-3-methylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]-2-[6-fluoro-4-(2-fluoro-4-methylsulfonylphenoxy)-3-methylnaphthalen-2-yl]butanedioic acid.

Molecular Properties

Compound Name2-[4-(4-ethylsulfonyl-3-methylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]-2-[6-fluoro-4-(2-fluoro-4-methylsulfonylphenoxy)-3-methylnaphthalen-2-yl]butanedioic acid
PubChem CID67304716
Molecular FormulaC42H35F3O10S2
Molecular Weight820.86 g/mol
Exact Mass820.16
IUPAC Name2-[4-(4-ethylsulfonyl-3-methylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]-2-[6-fluoro-4-(2-fluoro-4-methylsulfonylphenoxy)-3-methylnaphthalen-2-yl]butanedioic acid
SMILESCCS(=O)(=O)c1ccc(Oc2c(C)c(C(CC(=O)O)(C(=O)O)c3cc4ccc(F)cc4c(Oc4ccc(S(C)(=O)=O)cc4F)c3C)cc3ccc(F)cc23)cc1C
InChIInChI=1S/C42H35F3O10S2/c1-6-57(52,53)37-14-11-29(15-22(37)2)54-39-23(3)33(16-25-7-9-27(43)18-31(25)39)42(41(48)49,21-38(46)47)34-17-26-8-10-28(44)19-32(26)40(24(34)4)55-36-13-12-30(20-35(36)45)56(5,50)51/h7-20H,6,21H2,1-5H3,(H,46,47)(H,48,49)
InChIKeyKGPHCKSDAIMJJV-UHFFFAOYSA-N
XLogP8.96
TPSA161.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500820.86
LogP ≤ 58.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-ethylsulfonyl-3-methylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]-2-[6-fluoro-4-(2-fluoro-4-methylsulfonylphenoxy)-3-methylnaphthalen-2-yl]butanedioic acid?
The IUPAC name of 2-[4-(4-ethylsulfonyl-3-methylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]-2-[6-fluoro-4-(2-fluoro-4-methylsulfonylphenoxy)-3-methylnaphthalen-2-yl]butanedioic acid (CID 67304716) is 2-[4-(4-ethylsulfonyl-3-methylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]-2-[6-fluoro-4-(2-fluoro-4-methylsulfonylphenoxy)-3-methylnaphthalen-2-yl]butanedioic acid.
What is the SMILES notation for 2-[4-(4-ethylsulfonyl-3-methylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]-2-[6-fluoro-4-(2-fluoro-4-methylsulfonylphenoxy)-3-methylnaphthalen-2-yl]butanedioic acid?
The canonical SMILES for 2-[4-(4-ethylsulfonyl-3-methylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]-2-[6-fluoro-4-(2-fluoro-4-methylsulfonylphenoxy)-3-methylnaphthalen-2-yl]butanedioic acid is CCS(=O)(=O)c1ccc(Oc2c(C)c(C(CC(=O)O)(C(=O)O)c3cc4ccc(F)cc4c(Oc4ccc(S(C)(=O)=O)cc4F)c3C)cc3ccc(F)cc23)cc1C.
What is the InChIKey of 2-[4-(4-ethylsulfonyl-3-methylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]-2-[6-fluoro-4-(2-fluoro-4-methylsulfonylphenoxy)-3-methylnaphthalen-2-yl]butanedioic acid?
The InChIKey is KGPHCKSDAIMJJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H35F3O10S2/c1-6-57(52,53)37-14-11-29(15-22(37)2)54-39-23(3)33(16-25-7-9-27(43)18-31(25)39)42(41(48)49,21-38(46)47)34-17-26-8-10-28(44)19-32(26)40(24(34)4)55-36-13-12-30(20-35(36)45)56(5,50)51/h7-20H,6,21H2,1-5H3,(H,46,47)(H,48,49).
What are the key properties of 2-[4-(4-ethylsulfonyl-3-methylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]-2-[6-fluoro-4-(2-fluoro-4-methylsulfonylphenoxy)-3-methylnaphthalen-2-yl]butanedioic acid?
2-[4-(4-ethylsulfonyl-3-methylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]-2-[6-fluoro-4-(2-fluoro-4-methylsulfonylphenoxy)-3-methylnaphthalen-2-yl]butanedioic acid has a molecular weight of 820.86 g/mol, XLogP of 8.96, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-ethylsulfonyl-3-methylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]-2-[6-fluoro-4-(2-fluoro-4-methylsulfonylphenoxy)-3-methylnaphthalen-2-yl]butanedioic acid is sourced from PubChem (CID 67304716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).