sodium 3-hydroxy-2-methoxybenzenesulfonate

C7H7NaO5S — CID 88685653

IUPACsodium 3-hydroxy-2-methoxybenzenesulfonate
SMILESCOc1c(O)cccc1S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C7H8O5S.Na/c1-12-7-5(8)3-2-4-6(7)13(9,10)11;/h2-4,8H,1H3,(H,9,10,11);/q;+1/p-1
InChIKeyURGXNTVHRIUAEF-UHFFFAOYSA-M
MW226.18 g/mol
LogP-2.69
Rot. Bonds2

About sodium 3-hydroxy-2-methoxybenzenesulfonate

sodium 3-hydroxy-2-methoxybenzenesulfonate (PubChem CID 88685653) has the molecular formula C7H7NaO5S and a molecular weight of 226.18 g/mol. Its IUPAC name is sodium 3-hydroxy-2-methoxybenzenesulfonate.

Molecular Properties

Compound Namesodium 3-hydroxy-2-methoxybenzenesulfonate
PubChem CID88685653
Molecular FormulaC7H7NaO5S
Molecular Weight226.18 g/mol
Exact Mass225.99
IUPAC Namesodium 3-hydroxy-2-methoxybenzenesulfonate
SMILESCOc1c(O)cccc1S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C7H8O5S.Na/c1-12-7-5(8)3-2-4-6(7)13(9,10)11;/h2-4,8H,1H3,(H,9,10,11);/q;+1/p-1
InChIKeyURGXNTVHRIUAEF-UHFFFAOYSA-M
XLogP-2.69
TPSA86.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.18
LogP ≤ 5-2.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

potassium;hydride;3-hydroxy-2-methoxybenzenesulfonic acid
CID 175242674
2-hydroxybenzenesulfonic acid;3-hydroxy-2-methoxybenzenesulfonic acid
CID 87858666
potassium;3-hydroxy-2-methoxybenzenesulfonate;3-(2-methoxyphenoxy)propane-1,2-diol
CID 87398434
sodium;formaldehyde;2-hydroxybenzenesulfonate
CID 87657944
sodium 8-hydroxynaphthalene-1-sulfonate
CID 23672328
disodium;anthracene-1,5-disulfonate
CID 87786614
5-sulfonaphthalene-1-sulfonate
CID 3517121
sodium 4-amino-5-hydroxynaphthalene-1-sulfonate
CID 165020486
disodium;5-sulfonatonaphthalene-1-carboxylate
CID 160700903
calcium bis(5-methylnaphthalene-1-sulfonate)
CID 101317270
sodium 7-methylnaphthalene-1-sulfonate
CID 101315116
2-methoxy-3-(methylamino)phenol
CID 68789660

Frequently Asked Questions

What is the IUPAC name of sodium 3-hydroxy-2-methoxybenzenesulfonate?
The IUPAC name of sodium 3-hydroxy-2-methoxybenzenesulfonate (CID 88685653) is sodium 3-hydroxy-2-methoxybenzenesulfonate.
What is the SMILES notation for sodium 3-hydroxy-2-methoxybenzenesulfonate?
The canonical SMILES for sodium 3-hydroxy-2-methoxybenzenesulfonate is COc1c(O)cccc1S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 3-hydroxy-2-methoxybenzenesulfonate?
The InChIKey is URGXNTVHRIUAEF-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H8O5S.Na/c1-12-7-5(8)3-2-4-6(7)13(9,10)11;/h2-4,8H,1H3,(H,9,10,11);/q;+1/p-1.
What are the key properties of sodium 3-hydroxy-2-methoxybenzenesulfonate?
sodium 3-hydroxy-2-methoxybenzenesulfonate has a molecular weight of 226.18 g/mol, XLogP of -2.69, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-hydroxy-2-methoxybenzenesulfonate is sourced from PubChem (CID 88685653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).