potassium;3-hydroxy-2-methoxybenzenesulfonate;3-(2-methoxyphenoxy)propane-1,2-diol

C17H21KO9S — CID 87398434

IUPACpotassium;3-hydroxy-2-methoxybenzenesulfonate;3-(2-methoxyphenoxy)propane-1,2-diol
SMILESCOc1c(O)cccc1S(=O)(=O)[O-].COc1ccccc1OCC(O)CO.[K+]
InChIInChI=1S/C10H14O4.C7H8O5S.K/c1-13-9-4-2-3-5-10(9)14-7-8(12)6-11;1-12-7-5(8)3-2-4-6(7)13(9,10)11;/h2-5,8,11-12H,6-7H2,1H3;2-4,8H,1H3,(H,9,10,11);/q;;+1/p-1
InChIKeyQMJGLMSRCAFDTN-UHFFFAOYSA-M
MW440.51 g/mol
LogP-2.26
Rot. Bonds7

About potassium;3-hydroxy-2-methoxybenzenesulfonate;3-(2-methoxyphenoxy)propane-1,2-diol

potassium;3-hydroxy-2-methoxybenzenesulfonate;3-(2-methoxyphenoxy)propane-1,2-diol (PubChem CID 87398434) has the molecular formula C17H21KO9S and a molecular weight of 440.51 g/mol. Its IUPAC name is potassium;3-hydroxy-2-methoxybenzenesulfonate;3-(2-methoxyphenoxy)propane-1,2-diol.

Molecular Properties

Compound Namepotassium;3-hydroxy-2-methoxybenzenesulfonate;3-(2-methoxyphenoxy)propane-1,2-diol
PubChem CID87398434
Molecular FormulaC17H21KO9S
Molecular Weight440.51 g/mol
Exact Mass440.05
IUPAC Namepotassium;3-hydroxy-2-methoxybenzenesulfonate;3-(2-methoxyphenoxy)propane-1,2-diol
SMILESCOc1c(O)cccc1S(=O)(=O)[O-].COc1ccccc1OCC(O)CO.[K+]
InChIInChI=1S/C10H14O4.C7H8O5S.K/c1-13-9-4-2-3-5-10(9)14-7-8(12)6-11;1-12-7-5(8)3-2-4-6(7)13(9,10)11;/h2-5,8,11-12H,6-7H2,1H3;2-4,8H,1H3,(H,9,10,11);/q;;+1/p-1
InChIKeyQMJGLMSRCAFDTN-UHFFFAOYSA-M
XLogP-2.26
TPSA145.58 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.51
LogP ≤ 5-2.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

3-(2-methoxyphenoxy)propane-1,2-diol
CID 3516
sodium 3-hydroxy-2-methoxybenzenesulfonate
CID 88685653
3-[2-[2-[2-(2,3-dihydroxypropoxy)phenoxy]ethoxy]phenoxy]propane-1,2-diol
CID 24843324
(2R)-3-(2-chloro-6-methoxyphenoxy)propane-1,2-diol
CID 141307295
2-(2,3-dihydroxypropoxy)-3-methoxybenzaldehyde
CID 82850307
3-(4-hydroxy-3-methoxyphenoxy)propane-1,2-diol;sulfuric acid
CID 175056796
potassium;hydride;3-hydroxy-2-methoxybenzenesulfonic acid
CID 175242674
1-(2-methoxyphenoxy)propan-2-ol
CID 22036327
4-methoxy-1-(2-methoxyphenoxy)butan-2-ol
CID 117236738
2-hydroxybenzenesulfonic acid;3-hydroxy-2-methoxybenzenesulfonic acid
CID 87858666
(2R)-3-(2-methoxy-4-methylphenoxy)propane-1,2-diol
CID 58551347
3-(2-methoxyphenoxy)-2-methylpropanoic acid
CID 43537701

Frequently Asked Questions

What is the IUPAC name of potassium;3-hydroxy-2-methoxybenzenesulfonate;3-(2-methoxyphenoxy)propane-1,2-diol?
The IUPAC name of potassium;3-hydroxy-2-methoxybenzenesulfonate;3-(2-methoxyphenoxy)propane-1,2-diol (CID 87398434) is potassium;3-hydroxy-2-methoxybenzenesulfonate;3-(2-methoxyphenoxy)propane-1,2-diol.
What is the SMILES notation for potassium;3-hydroxy-2-methoxybenzenesulfonate;3-(2-methoxyphenoxy)propane-1,2-diol?
The canonical SMILES for potassium;3-hydroxy-2-methoxybenzenesulfonate;3-(2-methoxyphenoxy)propane-1,2-diol is COc1c(O)cccc1S(=O)(=O)[O-].COc1ccccc1OCC(O)CO.[K+].
What is the InChIKey of potassium;3-hydroxy-2-methoxybenzenesulfonate;3-(2-methoxyphenoxy)propane-1,2-diol?
The InChIKey is QMJGLMSRCAFDTN-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H14O4.C7H8O5S.K/c1-13-9-4-2-3-5-10(9)14-7-8(12)6-11;1-12-7-5(8)3-2-4-6(7)13(9,10)11;/h2-5,8,11-12H,6-7H2,1H3;2-4,8H,1H3,(H,9,10,11);/q;;+1/p-1.
What are the key properties of potassium;3-hydroxy-2-methoxybenzenesulfonate;3-(2-methoxyphenoxy)propane-1,2-diol?
potassium;3-hydroxy-2-methoxybenzenesulfonate;3-(2-methoxyphenoxy)propane-1,2-diol has a molecular weight of 440.51 g/mol, XLogP of -2.26, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;3-hydroxy-2-methoxybenzenesulfonate;3-(2-methoxyphenoxy)propane-1,2-diol is sourced from PubChem (CID 87398434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).