sulfo (2S)-2-(6-hydroxynaphthalen-2-yl)propanoate

C13H12O6S — CID 154699888

IUPACsulfo (2S)-2-(6-hydroxynaphthalen-2-yl)propanoate
SMILESC[C@H](C(=O)OS(=O)(=O)O)c1ccc2cc(O)ccc2c1
InChIInChI=1S/C13H12O6S/c1-8(13(15)19-20(16,17)18)9-2-3-11-7-12(14)5-4-10(11)6-9/h2-8,14H,1H3,(H,16,17,18)/t8-/m0/s1
InChIKeyPWQKGXQZPPKRFB-QMMMGPOBSA-N
MW296.30 g/mol
LogP1.99
Rot. Bonds3

About sulfo (2S)-2-(6-hydroxynaphthalen-2-yl)propanoate

sulfo (2S)-2-(6-hydroxynaphthalen-2-yl)propanoate (PubChem CID 154699888) has the molecular formula C13H12O6S and a molecular weight of 296.30 g/mol. Its IUPAC name is sulfo (2S)-2-(6-hydroxynaphthalen-2-yl)propanoate.

Molecular Properties

Compound Namesulfo (2S)-2-(6-hydroxynaphthalen-2-yl)propanoate
PubChem CID154699888
Molecular FormulaC13H12O6S
Molecular Weight296.30 g/mol
Exact Mass296.04
IUPAC Namesulfo (2S)-2-(6-hydroxynaphthalen-2-yl)propanoate
SMILESC[C@H](C(=O)OS(=O)(=O)O)c1ccc2cc(O)ccc2c1
InChIInChI=1S/C13H12O6S/c1-8(13(15)19-20(16,17)18)9-2-3-11-7-12(14)5-4-10(11)6-9/h2-8,14H,1H3,(H,16,17,18)/t8-/m0/s1
InChIKeyPWQKGXQZPPKRFB-QMMMGPOBSA-N
XLogP1.99
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.30
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 sulfo (2S)-2-(6-hydroxynaphthalen-2-yl)propanoate?
The IUPAC name of sulfo (2S)-2-(6-hydroxynaphthalen-2-yl)propanoate (CID 154699888) is sulfo (2S)-2-(6-hydroxynaphthalen-2-yl)propanoate.
What is the SMILES notation for sulfo (2S)-2-(6-hydroxynaphthalen-2-yl)propanoate?
The canonical SMILES for sulfo (2S)-2-(6-hydroxynaphthalen-2-yl)propanoate is C[C@H](C(=O)OS(=O)(=O)O)c1ccc2cc(O)ccc2c1.
What is the InChIKey of sulfo (2S)-2-(6-hydroxynaphthalen-2-yl)propanoate?
The InChIKey is PWQKGXQZPPKRFB-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H12O6S/c1-8(13(15)19-20(16,17)18)9-2-3-11-7-12(14)5-4-10(11)6-9/h2-8,14H,1H3,(H,16,17,18)/t8-/m0/s1.
What are the key properties of sulfo (2S)-2-(6-hydroxynaphthalen-2-yl)propanoate?
sulfo (2S)-2-(6-hydroxynaphthalen-2-yl)propanoate has a molecular weight of 296.30 g/mol, XLogP of 1.99, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sulfo (2S)-2-(6-hydroxynaphthalen-2-yl)propanoate is sourced from PubChem (CID 154699888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).