(2R)-2-(6-sulfooxynaphthalen-2-yl)propanoic acid

C13H12O6S — CID 102017270

IUPAC(2R)-2-(6-sulfooxynaphthalen-2-yl)propanoic acid
SMILESC[C@@H](C(=O)O)c1ccc2cc(OS(=O)(=O)O)ccc2c1
InChIInChI=1S/C13H12O6S/c1-8(13(14)15)9-2-3-11-7-12(19-20(16,17)18)5-4-10(11)6-9/h2-8H,1H3,(H,14,15)(H,16,17,18)/t8-/m1/s1
InChIKeyBNKMSCMOWGCUOF-MRVPVSSYSA-N
MW296.30 g/mol
LogP2.21
Rot. Bonds4

About (2R)-2-(6-sulfooxynaphthalen-2-yl)propanoic acid

(2R)-2-(6-sulfooxynaphthalen-2-yl)propanoic acid (PubChem CID 102017270) has the molecular formula C13H12O6S and a molecular weight of 296.30 g/mol. Its IUPAC name is (2R)-2-(6-sulfooxynaphthalen-2-yl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-(6-sulfooxynaphthalen-2-yl)propanoic acid
PubChem CID102017270
Molecular FormulaC13H12O6S
Molecular Weight296.30 g/mol
Exact Mass296.04
IUPAC Name(2R)-2-(6-sulfooxynaphthalen-2-yl)propanoic acid
SMILESC[C@@H](C(=O)O)c1ccc2cc(OS(=O)(=O)O)ccc2c1
InChIInChI=1S/C13H12O6S/c1-8(13(14)15)9-2-3-11-7-12(19-20(16,17)18)5-4-10(11)6-9/h2-8H,1H3,(H,14,15)(H,16,17,18)/t8-/m1/s1
InChIKeyBNKMSCMOWGCUOF-MRVPVSSYSA-N
XLogP2.21
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.30
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[6-(trifluoromethylsulfonyloxy)naphthalen-2-yl]propanoic acid
CID 129056888
potassium;hydride;2-(6-methoxynaphthalen-2-yl)propanoic acid
CID 174215246
(2R)-2-(7-methoxynaphthalen-2-yl)propanoic acid
CID 93477602
sodium;hydride;2-(6-methoxynaphthalen-2-yl)propanoic acid
CID 173070735
magnesium;hydride;2-(6-methoxynaphthalen-2-yl)propanoic acid
CID 174047871
bis((2S)-2-(6-methoxynaphthalen-2-yl)propanoic acid);piperazine
CID 76968825
3-(6-methoxynaphthalen-2-yl)butan-2-one
CID 13292512
3,3,3-trideuterio-2-(6-methoxynaphthalen-2-yl)(313C)propanoic acid
CID 46782447
2-(6-acetylnaphthalen-2-yl)propanoic acid;azane
CID 173455437
(2S)-2-(6-ethylnaphthalen-2-yl)propanoic acid
CID 149459018
1-hydroxypyrrolidine-2,5-dione;(2S)-2-(6-methoxynaphthalen-2-yl)propanoic acid
CID 131744188
2-phthalazin-6-ylpropanoic acid
CID 117290775

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(6-sulfooxynaphthalen-2-yl)propanoic acid?
The IUPAC name of (2R)-2-(6-sulfooxynaphthalen-2-yl)propanoic acid (CID 102017270) is (2R)-2-(6-sulfooxynaphthalen-2-yl)propanoic acid.
What is the SMILES notation for (2R)-2-(6-sulfooxynaphthalen-2-yl)propanoic acid?
The canonical SMILES for (2R)-2-(6-sulfooxynaphthalen-2-yl)propanoic acid is C[C@@H](C(=O)O)c1ccc2cc(OS(=O)(=O)O)ccc2c1.
What is the InChIKey of (2R)-2-(6-sulfooxynaphthalen-2-yl)propanoic acid?
The InChIKey is BNKMSCMOWGCUOF-MRVPVSSYSA-N. The full InChI is InChI=1S/C13H12O6S/c1-8(13(14)15)9-2-3-11-7-12(19-20(16,17)18)5-4-10(11)6-9/h2-8H,1H3,(H,14,15)(H,16,17,18)/t8-/m1/s1.
What are the key properties of (2R)-2-(6-sulfooxynaphthalen-2-yl)propanoic acid?
(2R)-2-(6-sulfooxynaphthalen-2-yl)propanoic acid has a molecular weight of 296.30 g/mol, XLogP of 2.21, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(6-sulfooxynaphthalen-2-yl)propanoic acid is sourced from PubChem (CID 102017270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).