[(1R,2S)-6-fluoro-2-(4-fluorophenyl)-2-methyl-3,4-dihydro-1H-naphthalen-1-yl]methanesulfonic acid

C18H18F2O3S — CID 88608754

IUPAC[(1R,2S)-6-fluoro-2-(4-fluorophenyl)-2-methyl-3,4-dihydro-1H-naphthalen-1-yl]methanesulfonic acid
SMILESC[C@]1(c2ccc(F)cc2)CCc2cc(F)ccc2[C@@H]1CS(=O)(=O)O
InChIInChI=1S/C18H18F2O3S/c1-18(13-2-4-14(19)5-3-13)9-8-12-10-15(20)6-7-16(12)17(18)11-24(21,22)23/h2-7,10,17H,8-9,11H2,1H3,(H,21,22,23)/t17-,18+/m0/s1
InChIKeyAUIMJUCBOMFEEH-ZWKOTPCHSA-N
MW352.40 g/mol
LogP3.84
Rot. Bonds3

About [(1R,2S)-6-fluoro-2-(4-fluorophenyl)-2-methyl-3,4-dihydro-1H-naphthalen-1-yl]methanesulfonic acid

[(1R,2S)-6-fluoro-2-(4-fluorophenyl)-2-methyl-3,4-dihydro-1H-naphthalen-1-yl]methanesulfonic acid (PubChem CID 88608754) has the molecular formula C18H18F2O3S and a molecular weight of 352.40 g/mol. Its IUPAC name is [(1R,2S)-6-fluoro-2-(4-fluorophenyl)-2-methyl-3,4-dihydro-1H-naphthalen-1-yl]methanesulfonic acid.

Molecular Properties

Compound Name[(1R,2S)-6-fluoro-2-(4-fluorophenyl)-2-methyl-3,4-dihydro-1H-naphthalen-1-yl]methanesulfonic acid
PubChem CID88608754
Molecular FormulaC18H18F2O3S
Molecular Weight352.40 g/mol
Exact Mass352.09
IUPAC Name[(1R,2S)-6-fluoro-2-(4-fluorophenyl)-2-methyl-3,4-dihydro-1H-naphthalen-1-yl]methanesulfonic acid
SMILESC[C@]1(c2ccc(F)cc2)CCc2cc(F)ccc2[C@@H]1CS(=O)(=O)O
InChIInChI=1S/C18H18F2O3S/c1-18(13-2-4-14(19)5-3-13)9-8-12-10-15(20)6-7-16(12)17(18)11-24(21,22)23/h2-7,10,17H,8-9,11H2,1H3,(H,21,22,23)/t17-,18+/m0/s1
InChIKeyAUIMJUCBOMFEEH-ZWKOTPCHSA-N
XLogP3.84
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.40
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-6-fluoro-2-(4-fluorophenyl)-2-methyl-3,4-dihydro-1H-naphthalen-1-yl]methanesulfonic acid?
The IUPAC name of [(1R,2S)-6-fluoro-2-(4-fluorophenyl)-2-methyl-3,4-dihydro-1H-naphthalen-1-yl]methanesulfonic acid (CID 88608754) is [(1R,2S)-6-fluoro-2-(4-fluorophenyl)-2-methyl-3,4-dihydro-1H-naphthalen-1-yl]methanesulfonic acid.
What is the SMILES notation for [(1R,2S)-6-fluoro-2-(4-fluorophenyl)-2-methyl-3,4-dihydro-1H-naphthalen-1-yl]methanesulfonic acid?
The canonical SMILES for [(1R,2S)-6-fluoro-2-(4-fluorophenyl)-2-methyl-3,4-dihydro-1H-naphthalen-1-yl]methanesulfonic acid is C[C@]1(c2ccc(F)cc2)CCc2cc(F)ccc2[C@@H]1CS(=O)(=O)O.
What is the InChIKey of [(1R,2S)-6-fluoro-2-(4-fluorophenyl)-2-methyl-3,4-dihydro-1H-naphthalen-1-yl]methanesulfonic acid?
The InChIKey is AUIMJUCBOMFEEH-ZWKOTPCHSA-N. The full InChI is InChI=1S/C18H18F2O3S/c1-18(13-2-4-14(19)5-3-13)9-8-12-10-15(20)6-7-16(12)17(18)11-24(21,22)23/h2-7,10,17H,8-9,11H2,1H3,(H,21,22,23)/t17-,18+/m0/s1.
What are the key properties of [(1R,2S)-6-fluoro-2-(4-fluorophenyl)-2-methyl-3,4-dihydro-1H-naphthalen-1-yl]methanesulfonic acid?
[(1R,2S)-6-fluoro-2-(4-fluorophenyl)-2-methyl-3,4-dihydro-1H-naphthalen-1-yl]methanesulfonic acid has a molecular weight of 352.40 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-6-fluoro-2-(4-fluorophenyl)-2-methyl-3,4-dihydro-1H-naphthalen-1-yl]methanesulfonic acid is sourced from PubChem (CID 88608754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).