potassium 3,5-bis(methoxycarbonyl)benzenesulfonate

C10H9KO7S — CID 516991

IUPACpotassium 3,5-bis(methoxycarbonyl)benzenesulfonate
SMILESCOC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)[O-])c1.[K+]
InChIInChI=1S/C10H10O7S.K/c1-16-9(11)6-3-7(10(12)17-2)5-8(4-6)18(13,14)15;/h3-5H,1-2H3,(H,13,14,15);/q;+1/p-1
InChIKeyFJIZBDJKYXYPAE-UHFFFAOYSA-M
MW312.34 g/mol
LogP-2.83
Rot. Bonds3

About potassium 3,5-bis(methoxycarbonyl)benzenesulfonate

potassium 3,5-bis(methoxycarbonyl)benzenesulfonate (PubChem CID 516991) has the molecular formula C10H9KO7S and a molecular weight of 312.34 g/mol. Its IUPAC name is potassium 3,5-bis(methoxycarbonyl)benzenesulfonate.

Molecular Properties

Compound Namepotassium 3,5-bis(methoxycarbonyl)benzenesulfonate
PubChem CID516991
Molecular FormulaC10H9KO7S
Molecular Weight312.34 g/mol
Exact Mass311.97
IUPAC Namepotassium 3,5-bis(methoxycarbonyl)benzenesulfonate
SMILESCOC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)[O-])c1.[K+]
InChIInChI=1S/C10H10O7S.K/c1-16-9(11)6-3-7(10(12)17-2)5-8(4-6)18(13,14)15;/h3-5H,1-2H3,(H,13,14,15);/q;+1/p-1
InChIKeyFJIZBDJKYXYPAE-UHFFFAOYSA-M
XLogP-2.83
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.34
LogP ≤ 5-2.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 potassium 3,5-bis(methoxycarbonyl)benzenesulfonate?
The IUPAC name of potassium 3,5-bis(methoxycarbonyl)benzenesulfonate (CID 516991) is potassium 3,5-bis(methoxycarbonyl)benzenesulfonate.
What is the SMILES notation for potassium 3,5-bis(methoxycarbonyl)benzenesulfonate?
The canonical SMILES for potassium 3,5-bis(methoxycarbonyl)benzenesulfonate is COC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)[O-])c1.[K+].
What is the InChIKey of potassium 3,5-bis(methoxycarbonyl)benzenesulfonate?
The InChIKey is FJIZBDJKYXYPAE-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H10O7S.K/c1-16-9(11)6-3-7(10(12)17-2)5-8(4-6)18(13,14)15;/h3-5H,1-2H3,(H,13,14,15);/q;+1/p-1.
What are the key properties of potassium 3,5-bis(methoxycarbonyl)benzenesulfonate?
potassium 3,5-bis(methoxycarbonyl)benzenesulfonate has a molecular weight of 312.34 g/mol, XLogP of -2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 3,5-bis(methoxycarbonyl)benzenesulfonate is sourced from PubChem (CID 516991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).