2-[4-[4-(3,5-difluorophenyl)sulfonylphenyl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid

C25H17F3O4S — CID 71711190

IUPAC2-[4-[4-(3,5-difluorophenyl)sulfonylphenyl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid
SMILESCc1c(CC(=O)O)cc2ccc(F)cc2c1-c1ccc(S(=O)(=O)c2cc(F)cc(F)c2)cc1
InChIInChI=1S/C25H17F3O4S/c1-14-17(9-24(29)30)8-16-2-5-18(26)13-23(16)25(14)15-3-6-21(7-4-15)33(31,32)22-11-19(27)10-20(28)12-22/h2-8,10-13H,9H2,1H3,(H,29,30)
InChIKeyJRORODNVBUZHNS-UHFFFAOYSA-N
MW470.47 g/mol
LogP5.69
Rot. Bonds5

About 2-[4-[4-(3,5-difluorophenyl)sulfonylphenyl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid

2-[4-[4-(3,5-difluorophenyl)sulfonylphenyl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid (PubChem CID 71711190) has the molecular formula C25H17F3O4S and a molecular weight of 470.47 g/mol. Its IUPAC name is 2-[4-[4-(3,5-difluorophenyl)sulfonylphenyl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-(3,5-difluorophenyl)sulfonylphenyl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid
PubChem CID71711190
Molecular FormulaC25H17F3O4S
Molecular Weight470.47 g/mol
Exact Mass470.08
IUPAC Name2-[4-[4-(3,5-difluorophenyl)sulfonylphenyl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid
SMILESCc1c(CC(=O)O)cc2ccc(F)cc2c1-c1ccc(S(=O)(=O)c2cc(F)cc(F)c2)cc1
InChIInChI=1S/C25H17F3O4S/c1-14-17(9-24(29)30)8-16-2-5-18(26)13-23(16)25(14)15-3-6-21(7-4-15)33(31,32)22-11-19(27)10-20(28)12-22/h2-8,10-13H,9H2,1H3,(H,29,30)
InChIKeyJRORODNVBUZHNS-UHFFFAOYSA-N
XLogP5.69
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.47
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(3,5-difluorophenyl)sulfonylphenyl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid?
The IUPAC name of 2-[4-[4-(3,5-difluorophenyl)sulfonylphenyl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid (CID 71711190) is 2-[4-[4-(3,5-difluorophenyl)sulfonylphenyl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid.
What is the SMILES notation for 2-[4-[4-(3,5-difluorophenyl)sulfonylphenyl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid?
The canonical SMILES for 2-[4-[4-(3,5-difluorophenyl)sulfonylphenyl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid is Cc1c(CC(=O)O)cc2ccc(F)cc2c1-c1ccc(S(=O)(=O)c2cc(F)cc(F)c2)cc1.
What is the InChIKey of 2-[4-[4-(3,5-difluorophenyl)sulfonylphenyl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid?
The InChIKey is JRORODNVBUZHNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F3O4S/c1-14-17(9-24(29)30)8-16-2-5-18(26)13-23(16)25(14)15-3-6-21(7-4-15)33(31,32)22-11-19(27)10-20(28)12-22/h2-8,10-13H,9H2,1H3,(H,29,30).
What are the key properties of 2-[4-[4-(3,5-difluorophenyl)sulfonylphenyl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid?
2-[4-[4-(3,5-difluorophenyl)sulfonylphenyl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid has a molecular weight of 470.47 g/mol, XLogP of 5.69, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(3,5-difluorophenyl)sulfonylphenyl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid is sourced from PubChem (CID 71711190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).