2-(7-hydroxy-2-oxochromen-3-yl)ethanesulfonic acid

C11H10O6S — CID 141419601

IUPAC2-(7-hydroxy-2-oxochromen-3-yl)ethanesulfonic acid
SMILESO=c1oc2cc(O)ccc2cc1CCS(=O)(=O)O
InChIInChI=1S/C11H10O6S/c12-9-2-1-7-5-8(3-4-18(14,15)16)11(13)17-10(7)6-9/h1-2,5-6,12H,3-4H2,(H,14,15,16)
InChIKeyYWKNNCLNVYFEGU-UHFFFAOYSA-N
MW270.26 g/mol
LogP0.93
Rot. Bonds3

About 2-(7-hydroxy-2-oxochromen-3-yl)ethanesulfonic acid

2-(7-hydroxy-2-oxochromen-3-yl)ethanesulfonic acid (PubChem CID 141419601) has the molecular formula C11H10O6S and a molecular weight of 270.26 g/mol. Its IUPAC name is 2-(7-hydroxy-2-oxochromen-3-yl)ethanesulfonic acid.

Molecular Properties

Compound Name2-(7-hydroxy-2-oxochromen-3-yl)ethanesulfonic acid
PubChem CID141419601
Molecular FormulaC11H10O6S
Molecular Weight270.26 g/mol
Exact Mass270.02
IUPAC Name2-(7-hydroxy-2-oxochromen-3-yl)ethanesulfonic acid
SMILESO=c1oc2cc(O)ccc2cc1CCS(=O)(=O)O
InChIInChI=1S/C11H10O6S/c12-9-2-1-7-5-8(3-4-18(14,15)16)11(13)17-10(7)6-9/h1-2,5-6,12H,3-4H2,(H,14,15,16)
InChIKeyYWKNNCLNVYFEGU-UHFFFAOYSA-N
XLogP0.93
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.26
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(7-hydroxy-2-oxochromen-3-yl)ethanesulfonic acid?
The IUPAC name of 2-(7-hydroxy-2-oxochromen-3-yl)ethanesulfonic acid (CID 141419601) is 2-(7-hydroxy-2-oxochromen-3-yl)ethanesulfonic acid.
What is the SMILES notation for 2-(7-hydroxy-2-oxochromen-3-yl)ethanesulfonic acid?
The canonical SMILES for 2-(7-hydroxy-2-oxochromen-3-yl)ethanesulfonic acid is O=c1oc2cc(O)ccc2cc1CCS(=O)(=O)O.
What is the InChIKey of 2-(7-hydroxy-2-oxochromen-3-yl)ethanesulfonic acid?
The InChIKey is YWKNNCLNVYFEGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O6S/c12-9-2-1-7-5-8(3-4-18(14,15)16)11(13)17-10(7)6-9/h1-2,5-6,12H,3-4H2,(H,14,15,16).
What are the key properties of 2-(7-hydroxy-2-oxochromen-3-yl)ethanesulfonic acid?
2-(7-hydroxy-2-oxochromen-3-yl)ethanesulfonic acid has a molecular weight of 270.26 g/mol, XLogP of 0.93, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-hydroxy-2-oxochromen-3-yl)ethanesulfonic acid is sourced from PubChem (CID 141419601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).