2-[6-(1,1-difluoroethyl)-4-(4-methylsulfinylbenzoyl)naphthalen-2-yl]acetic acid

C22H18F2O4S — CID 91011519

IUPAC2-[6-(1,1-difluoroethyl)-4-(4-methylsulfinylbenzoyl)naphthalen-2-yl]acetic acid
SMILESCS(=O)c1ccc(C(=O)c2cc(CC(=O)O)cc3ccc(C(C)(F)F)cc23)cc1
InChIInChI=1S/C22H18F2O4S/c1-22(23,24)16-6-3-15-9-13(11-20(25)26)10-19(18(15)12-16)21(27)14-4-7-17(8-5-14)29(2)28/h3-10,12H,11H2,1-2H3,(H,25,26)
InChIKeyFMOXTTXXJWJSCM-UHFFFAOYSA-N
MW416.45 g/mol
LogP4.55
Rot. Bonds6

About 2-[6-(1,1-difluoroethyl)-4-(4-methylsulfinylbenzoyl)naphthalen-2-yl]acetic acid

2-[6-(1,1-difluoroethyl)-4-(4-methylsulfinylbenzoyl)naphthalen-2-yl]acetic acid (PubChem CID 91011519) has the molecular formula C22H18F2O4S and a molecular weight of 416.45 g/mol. Its IUPAC name is 2-[6-(1,1-difluoroethyl)-4-(4-methylsulfinylbenzoyl)naphthalen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[6-(1,1-difluoroethyl)-4-(4-methylsulfinylbenzoyl)naphthalen-2-yl]acetic acid
PubChem CID91011519
Molecular FormulaC22H18F2O4S
Molecular Weight416.45 g/mol
Exact Mass416.09
IUPAC Name2-[6-(1,1-difluoroethyl)-4-(4-methylsulfinylbenzoyl)naphthalen-2-yl]acetic acid
SMILESCS(=O)c1ccc(C(=O)c2cc(CC(=O)O)cc3ccc(C(C)(F)F)cc23)cc1
InChIInChI=1S/C22H18F2O4S/c1-22(23,24)16-6-3-15-9-13(11-20(25)26)10-19(18(15)12-16)21(27)14-4-7-17(8-5-14)29(2)28/h3-10,12H,11H2,1-2H3,(H,25,26)
InChIKeyFMOXTTXXJWJSCM-UHFFFAOYSA-N
XLogP4.55
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.45
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(1,1-difluoroethyl)-4-(4-methylsulfinylbenzoyl)naphthalen-2-yl]acetic acid?
The IUPAC name of 2-[6-(1,1-difluoroethyl)-4-(4-methylsulfinylbenzoyl)naphthalen-2-yl]acetic acid (CID 91011519) is 2-[6-(1,1-difluoroethyl)-4-(4-methylsulfinylbenzoyl)naphthalen-2-yl]acetic acid.
What is the SMILES notation for 2-[6-(1,1-difluoroethyl)-4-(4-methylsulfinylbenzoyl)naphthalen-2-yl]acetic acid?
The canonical SMILES for 2-[6-(1,1-difluoroethyl)-4-(4-methylsulfinylbenzoyl)naphthalen-2-yl]acetic acid is CS(=O)c1ccc(C(=O)c2cc(CC(=O)O)cc3ccc(C(C)(F)F)cc23)cc1.
What is the InChIKey of 2-[6-(1,1-difluoroethyl)-4-(4-methylsulfinylbenzoyl)naphthalen-2-yl]acetic acid?
The InChIKey is FMOXTTXXJWJSCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2O4S/c1-22(23,24)16-6-3-15-9-13(11-20(25)26)10-19(18(15)12-16)21(27)14-4-7-17(8-5-14)29(2)28/h3-10,12H,11H2,1-2H3,(H,25,26).
What are the key properties of 2-[6-(1,1-difluoroethyl)-4-(4-methylsulfinylbenzoyl)naphthalen-2-yl]acetic acid?
2-[6-(1,1-difluoroethyl)-4-(4-methylsulfinylbenzoyl)naphthalen-2-yl]acetic acid has a molecular weight of 416.45 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(1,1-difluoroethyl)-4-(4-methylsulfinylbenzoyl)naphthalen-2-yl]acetic acid is sourced from PubChem (CID 91011519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).