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

C25H17ClF2O4S — CID 71711263

IUPAC2-[6-chloro-4-[4-(3,5-difluorophenyl)sulfonylphenyl]-3-methylnaphthalen-2-yl]acetic acid
SMILESCc1c(CC(=O)O)cc2ccc(Cl)cc2c1-c1ccc(S(=O)(=O)c2cc(F)cc(F)c2)cc1
InChIInChI=1S/C25H17ClF2O4S/c1-14-17(9-24(29)30)8-16-2-5-18(26)10-23(16)25(14)15-3-6-21(7-4-15)33(31,32)22-12-19(27)11-20(28)13-22/h2-8,10-13H,9H2,1H3,(H,29,30)
InChIKeyCOCKAQCWERQDCP-UHFFFAOYSA-N
MW486.92 g/mol
LogP6.21
Rot. Bonds5

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

2-[6-chloro-4-[4-(3,5-difluorophenyl)sulfonylphenyl]-3-methylnaphthalen-2-yl]acetic acid (PubChem CID 71711263) has the molecular formula C25H17ClF2O4S and a molecular weight of 486.92 g/mol. Its IUPAC name is 2-[6-chloro-4-[4-(3,5-difluorophenyl)sulfonylphenyl]-3-methylnaphthalen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[6-chloro-4-[4-(3,5-difluorophenyl)sulfonylphenyl]-3-methylnaphthalen-2-yl]acetic acid
PubChem CID71711263
Molecular FormulaC25H17ClF2O4S
Molecular Weight486.92 g/mol
Exact Mass486.05
IUPAC Name2-[6-chloro-4-[4-(3,5-difluorophenyl)sulfonylphenyl]-3-methylnaphthalen-2-yl]acetic acid
SMILESCc1c(CC(=O)O)cc2ccc(Cl)cc2c1-c1ccc(S(=O)(=O)c2cc(F)cc(F)c2)cc1
InChIInChI=1S/C25H17ClF2O4S/c1-14-17(9-24(29)30)8-16-2-5-18(26)10-23(16)25(14)15-3-6-21(7-4-15)33(31,32)22-12-19(27)11-20(28)13-22/h2-8,10-13H,9H2,1H3,(H,29,30)
InChIKeyCOCKAQCWERQDCP-UHFFFAOYSA-N
XLogP6.21
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.92
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-4-[4-(3,5-difluorophenyl)sulfonylphenyl]-3-methylnaphthalen-2-yl]acetic acid?
The IUPAC name of 2-[6-chloro-4-[4-(3,5-difluorophenyl)sulfonylphenyl]-3-methylnaphthalen-2-yl]acetic acid (CID 71711263) is 2-[6-chloro-4-[4-(3,5-difluorophenyl)sulfonylphenyl]-3-methylnaphthalen-2-yl]acetic acid.
What is the SMILES notation for 2-[6-chloro-4-[4-(3,5-difluorophenyl)sulfonylphenyl]-3-methylnaphthalen-2-yl]acetic acid?
The canonical SMILES for 2-[6-chloro-4-[4-(3,5-difluorophenyl)sulfonylphenyl]-3-methylnaphthalen-2-yl]acetic acid is Cc1c(CC(=O)O)cc2ccc(Cl)cc2c1-c1ccc(S(=O)(=O)c2cc(F)cc(F)c2)cc1.
What is the InChIKey of 2-[6-chloro-4-[4-(3,5-difluorophenyl)sulfonylphenyl]-3-methylnaphthalen-2-yl]acetic acid?
The InChIKey is COCKAQCWERQDCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClF2O4S/c1-14-17(9-24(29)30)8-16-2-5-18(26)10-23(16)25(14)15-3-6-21(7-4-15)33(31,32)22-12-19(27)11-20(28)13-22/h2-8,10-13H,9H2,1H3,(H,29,30).
What are the key properties of 2-[6-chloro-4-[4-(3,5-difluorophenyl)sulfonylphenyl]-3-methylnaphthalen-2-yl]acetic acid?
2-[6-chloro-4-[4-(3,5-difluorophenyl)sulfonylphenyl]-3-methylnaphthalen-2-yl]acetic acid has a molecular weight of 486.92 g/mol, XLogP of 6.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-4-[4-(3,5-difluorophenyl)sulfonylphenyl]-3-methylnaphthalen-2-yl]acetic acid is sourced from PubChem (CID 71711263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).