(4-carboxyphenoxy)-pyridin-2-ylmethanesulfinate

C13H10NO5S- — CID 66852011

IUPAC(4-carboxyphenoxy)-pyridin-2-ylmethanesulfinate
SMILESO=C(O)c1ccc(OC(c2ccccn2)S(=O)[O-])cc1
InChIInChI=1S/C13H11NO5S/c15-12(16)9-4-6-10(7-5-9)19-13(20(17)18)11-3-1-2-8-14-11/h1-8,13H,(H,15,16)(H,17,18)/p-1
InChIKeySKTGECDOELZQGI-UHFFFAOYSA-M
MW292.29 g/mol
LogP1.74
Rot. Bonds5

About (4-carboxyphenoxy)-pyridin-2-ylmethanesulfinate

(4-carboxyphenoxy)-pyridin-2-ylmethanesulfinate (PubChem CID 66852011) has the molecular formula C13H10NO5S- and a molecular weight of 292.29 g/mol. Its IUPAC name is (4-carboxyphenoxy)-pyridin-2-ylmethanesulfinate.

Molecular Properties

Compound Name(4-carboxyphenoxy)-pyridin-2-ylmethanesulfinate
PubChem CID66852011
Molecular FormulaC13H10NO5S-
Molecular Weight292.29 g/mol
Exact Mass292.03
IUPAC Name(4-carboxyphenoxy)-pyridin-2-ylmethanesulfinate
SMILESO=C(O)c1ccc(OC(c2ccccn2)S(=O)[O-])cc1
InChIInChI=1S/C13H11NO5S/c15-12(16)9-4-6-10(7-5-9)19-13(20(17)18)11-3-1-2-8-14-11/h1-8,13H,(H,15,16)(H,17,18)/p-1
InChIKeySKTGECDOELZQGI-UHFFFAOYSA-M
XLogP1.74
TPSA99.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(1-pyridin-2-ylethoxy)benzoyl chloride
CID 86648380
methyl 4-(1-pyridin-2-ylethoxy)benzoate
CID 68727423
4-[methylamino(pyridin-2-yl)methyl]benzoic acid
CID 116953941
4-(pyridin-2-ylsulfonimidoyl)benzoic acid
CID 168792310
3-(4-hydroxyphenoxy)-2-pyridin-2-ylpropanoic acid
CID 117241514
[4-[(5-hydroxy-2-adamantyl)carbamoyl]phenoxy]-pyridin-2-ylmethanesulfinic acid
CID 66851915
3-methoxy-4-(1-pyridin-2-ylethoxy)benzoic acid
CID 117053449
4-(pyridin-2-ylmethoxymethyl)benzoic acid
CID 83213493
4-[(S)-(4-chlorophenyl)-pyridin-2-ylmethoxy]benzenesulfonic acid
CID 174689958
4-[(1S)-1-phenylethoxy]benzoic acid
CID 28604848
4-(pyridin-2-yloxymethyl)benzoic acid
CID 21105508
4-[benzimidazol-1-yl(pyridin-2-yl)methyl]benzoic acid
CID 91555772

Frequently Asked Questions

What is the IUPAC name of (4-carboxyphenoxy)-pyridin-2-ylmethanesulfinate?
The IUPAC name of (4-carboxyphenoxy)-pyridin-2-ylmethanesulfinate (CID 66852011) is (4-carboxyphenoxy)-pyridin-2-ylmethanesulfinate.
What is the SMILES notation for (4-carboxyphenoxy)-pyridin-2-ylmethanesulfinate?
The canonical SMILES for (4-carboxyphenoxy)-pyridin-2-ylmethanesulfinate is O=C(O)c1ccc(OC(c2ccccn2)S(=O)[O-])cc1.
What is the InChIKey of (4-carboxyphenoxy)-pyridin-2-ylmethanesulfinate?
The InChIKey is SKTGECDOELZQGI-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H11NO5S/c15-12(16)9-4-6-10(7-5-9)19-13(20(17)18)11-3-1-2-8-14-11/h1-8,13H,(H,15,16)(H,17,18)/p-1.
What are the key properties of (4-carboxyphenoxy)-pyridin-2-ylmethanesulfinate?
(4-carboxyphenoxy)-pyridin-2-ylmethanesulfinate has a molecular weight of 292.29 g/mol, XLogP of 1.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-carboxyphenoxy)-pyridin-2-ylmethanesulfinate is sourced from PubChem (CID 66852011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).