8-fluoro-6-(3-fluorophenyl)sulfanyl-3,4-dihydronaphthalene-1-carboxylic acid

C17H12F2O2S — CID 123146446

IUPAC8-fluoro-6-(3-fluorophenyl)sulfanyl-3,4-dihydronaphthalene-1-carboxylic acid
SMILESO=C(O)C1=CCCc2cc(Sc3cccc(F)c3)cc(F)c21
InChIInChI=1S/C17H12F2O2S/c18-11-4-2-5-12(8-11)22-13-7-10-3-1-6-14(17(20)21)16(10)15(19)9-13/h2,4-9H,1,3H2,(H,20,21)
InChIKeyKXYMGTLOVYYDIN-UHFFFAOYSA-N
MW318.34 g/mol
LogP4.53
Rot. Bonds3

About 8-fluoro-6-(3-fluorophenyl)sulfanyl-3,4-dihydronaphthalene-1-carboxylic acid

8-fluoro-6-(3-fluorophenyl)sulfanyl-3,4-dihydronaphthalene-1-carboxylic acid (PubChem CID 123146446) has the molecular formula C17H12F2O2S and a molecular weight of 318.34 g/mol. Its IUPAC name is 8-fluoro-6-(3-fluorophenyl)sulfanyl-3,4-dihydronaphthalene-1-carboxylic acid.

Molecular Properties

Compound Name8-fluoro-6-(3-fluorophenyl)sulfanyl-3,4-dihydronaphthalene-1-carboxylic acid
PubChem CID123146446
Molecular FormulaC17H12F2O2S
Molecular Weight318.34 g/mol
Exact Mass318.05
IUPAC Name8-fluoro-6-(3-fluorophenyl)sulfanyl-3,4-dihydronaphthalene-1-carboxylic acid
SMILESO=C(O)C1=CCCc2cc(Sc3cccc(F)c3)cc(F)c21
InChIInChI=1S/C17H12F2O2S/c18-11-4-2-5-12(8-11)22-13-7-10-3-1-6-14(17(20)21)16(10)15(19)9-13/h2,4-9H,1,3H2,(H,20,21)
InChIKeyKXYMGTLOVYYDIN-UHFFFAOYSA-N
XLogP4.53
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.34
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 8-fluoro-6-(3-fluorophenyl)sulfanyl-3,4-dihydronaphthalene-1-carboxylic acid?
The IUPAC name of 8-fluoro-6-(3-fluorophenyl)sulfanyl-3,4-dihydronaphthalene-1-carboxylic acid (CID 123146446) is 8-fluoro-6-(3-fluorophenyl)sulfanyl-3,4-dihydronaphthalene-1-carboxylic acid.
What is the SMILES notation for 8-fluoro-6-(3-fluorophenyl)sulfanyl-3,4-dihydronaphthalene-1-carboxylic acid?
The canonical SMILES for 8-fluoro-6-(3-fluorophenyl)sulfanyl-3,4-dihydronaphthalene-1-carboxylic acid is O=C(O)C1=CCCc2cc(Sc3cccc(F)c3)cc(F)c21.
What is the InChIKey of 8-fluoro-6-(3-fluorophenyl)sulfanyl-3,4-dihydronaphthalene-1-carboxylic acid?
The InChIKey is KXYMGTLOVYYDIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F2O2S/c18-11-4-2-5-12(8-11)22-13-7-10-3-1-6-14(17(20)21)16(10)15(19)9-13/h2,4-9H,1,3H2,(H,20,21).
What are the key properties of 8-fluoro-6-(3-fluorophenyl)sulfanyl-3,4-dihydronaphthalene-1-carboxylic acid?
8-fluoro-6-(3-fluorophenyl)sulfanyl-3,4-dihydronaphthalene-1-carboxylic acid has a molecular weight of 318.34 g/mol, XLogP of 4.53, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-6-(3-fluorophenyl)sulfanyl-3,4-dihydronaphthalene-1-carboxylic acid is sourced from PubChem (CID 123146446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).