2-[6-(difluoromethylsulfinyl)naphthalen-2-yl]propanoic acid

C14H12F2O3S — CID 154239594

IUPAC2-[6-(difluoromethylsulfinyl)naphthalen-2-yl]propanoic acid
SMILESCC(C(=O)O)c1ccc2cc(S(=O)C(F)F)ccc2c1
InChIInChI=1S/C14H12F2O3S/c1-8(13(17)18)9-2-3-11-7-12(20(19)14(15)16)5-4-10(11)6-9/h2-8,14H,1H3,(H,17,18)
InChIKeyQTYYDPUUGHONNT-UHFFFAOYSA-N
MW298.31 g/mol
LogP3.36
Rot. Bonds4

About 2-[6-(difluoromethylsulfinyl)naphthalen-2-yl]propanoic acid

2-[6-(difluoromethylsulfinyl)naphthalen-2-yl]propanoic acid (PubChem CID 154239594) has the molecular formula C14H12F2O3S and a molecular weight of 298.31 g/mol. Its IUPAC name is 2-[6-(difluoromethylsulfinyl)naphthalen-2-yl]propanoic acid.

Molecular Properties

Compound Name2-[6-(difluoromethylsulfinyl)naphthalen-2-yl]propanoic acid
PubChem CID154239594
Molecular FormulaC14H12F2O3S
Molecular Weight298.31 g/mol
Exact Mass298.05
IUPAC Name2-[6-(difluoromethylsulfinyl)naphthalen-2-yl]propanoic acid
SMILESCC(C(=O)O)c1ccc2cc(S(=O)C(F)F)ccc2c1
InChIInChI=1S/C14H12F2O3S/c1-8(13(17)18)9-2-3-11-7-12(20(19)14(15)16)5-4-10(11)6-9/h2-8,14H,1H3,(H,17,18)
InChIKeyQTYYDPUUGHONNT-UHFFFAOYSA-N
XLogP3.36
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.31
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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2-(6-acetylnaphthalen-2-yl)propanoic acid;azane
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(2S)-2-(6-ethylnaphthalen-2-yl)propanoic acid
CID 149459018
2-phthalazin-6-ylpropanoic acid
CID 117290775
sodium;hydride;2-(6-methoxynaphthalen-2-yl)propanoic acid
CID 173070735
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CID 117204901
(2R)-2-(7-methoxynaphthalen-2-yl)propanoic acid
CID 93477602
magnesium;hydride;2-(6-methoxynaphthalen-2-yl)propanoic acid
CID 174047871
2-[6-(trifluoromethylsulfonyloxy)naphthalen-2-yl]propanoic acid
CID 129056888
2-[4-(1-carboxyethyl)phenyl]propanoic acid
CID 601009
(2R)-2-(6-sulfooxynaphthalen-2-yl)propanoic acid
CID 102017270
2-[3-(difluoromethyl)phenyl]propanoic acid
CID 84669259

Frequently Asked Questions

What is the IUPAC name of 2-[6-(difluoromethylsulfinyl)naphthalen-2-yl]propanoic acid?
The IUPAC name of 2-[6-(difluoromethylsulfinyl)naphthalen-2-yl]propanoic acid (CID 154239594) is 2-[6-(difluoromethylsulfinyl)naphthalen-2-yl]propanoic acid.
What is the SMILES notation for 2-[6-(difluoromethylsulfinyl)naphthalen-2-yl]propanoic acid?
The canonical SMILES for 2-[6-(difluoromethylsulfinyl)naphthalen-2-yl]propanoic acid is CC(C(=O)O)c1ccc2cc(S(=O)C(F)F)ccc2c1.
What is the InChIKey of 2-[6-(difluoromethylsulfinyl)naphthalen-2-yl]propanoic acid?
The InChIKey is QTYYDPUUGHONNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F2O3S/c1-8(13(17)18)9-2-3-11-7-12(20(19)14(15)16)5-4-10(11)6-9/h2-8,14H,1H3,(H,17,18).
What are the key properties of 2-[6-(difluoromethylsulfinyl)naphthalen-2-yl]propanoic acid?
2-[6-(difluoromethylsulfinyl)naphthalen-2-yl]propanoic acid has a molecular weight of 298.31 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(difluoromethylsulfinyl)naphthalen-2-yl]propanoic acid is sourced from PubChem (CID 154239594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).