potassium 2,6-bis(methoxycarbonyl)naphthalene-1-sulfonate

C14H11KO7S — CID 23709227

IUPACpotassium 2,6-bis(methoxycarbonyl)naphthalene-1-sulfonate
SMILESCOC(=O)c1ccc2c(S(=O)(=O)[O-])c(C(=O)OC)ccc2c1.[K+]
InChIInChI=1S/C14H12O7S.K/c1-20-13(15)9-4-5-10-8(7-9)3-6-11(14(16)21-2)12(10)22(17,18)19;/h3-7H,1-2H3,(H,17,18,19);/q;+1/p-1
InChIKeyRKIOXTNBGSJMCH-UHFFFAOYSA-M
MW362.40 g/mol
LogP-1.68
Rot. Bonds3

About potassium 2,6-bis(methoxycarbonyl)naphthalene-1-sulfonate

potassium 2,6-bis(methoxycarbonyl)naphthalene-1-sulfonate (PubChem CID 23709227) has the molecular formula C14H11KO7S and a molecular weight of 362.40 g/mol. Its IUPAC name is potassium 2,6-bis(methoxycarbonyl)naphthalene-1-sulfonate.

Molecular Properties

Compound Namepotassium 2,6-bis(methoxycarbonyl)naphthalene-1-sulfonate
PubChem CID23709227
Molecular FormulaC14H11KO7S
Molecular Weight362.40 g/mol
Exact Mass361.99
IUPAC Namepotassium 2,6-bis(methoxycarbonyl)naphthalene-1-sulfonate
SMILESCOC(=O)c1ccc2c(S(=O)(=O)[O-])c(C(=O)OC)ccc2c1.[K+]
InChIInChI=1S/C14H12O7S.K/c1-20-13(15)9-4-5-10-8(7-9)3-6-11(14(16)21-2)12(10)22(17,18)19;/h3-7H,1-2H3,(H,17,18,19);/q;+1/p-1
InChIKeyRKIOXTNBGSJMCH-UHFFFAOYSA-M
XLogP-1.68
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.40
LogP ≤ 5-1.68
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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Related Compounds

dimethyl naphthalene-1,6-dicarboxylate
CID 11459190
potassium 6-methoxycarbonylnaphthalene-2-carboxylate
CID 146050692
6-methoxycarbonylnaphthalene-2-carboxylate
CID 3934911
methyl 7-methylsulfonyloxynaphthalene-2-carboxylate
CID 59983219
methyl 5-chloro-6-methoxynaphthalene-2-carboxylate
CID 154003587
dimethyl 2-methylbenzene-1,4-dicarboxylate;ethane
CID 143252882
methyl 6-(dimethylsulfamoyloxy)naphthalene-2-carboxylate
CID 102591550
ethane;methyl naphthalene-2-carboxylate
CID 143895262
dimethyl 4-acetylbenzene-1,3-dicarboxylate
CID 69333095
methyl 6-chloronaphthalene-2-carboxylate
CID 13384252
methyl 6-hydroxy-5-nitronaphthalene-2-carboxylate;methyl 7-hydroxy-8-nitronaphthalene-2-carboxylate
CID 87753572
tetramethyl pyridine-2,3,5,6-tetracarboxylate
CID 767414

Frequently Asked Questions

What is the IUPAC name of potassium 2,6-bis(methoxycarbonyl)naphthalene-1-sulfonate?
The IUPAC name of potassium 2,6-bis(methoxycarbonyl)naphthalene-1-sulfonate (CID 23709227) is potassium 2,6-bis(methoxycarbonyl)naphthalene-1-sulfonate.
What is the SMILES notation for potassium 2,6-bis(methoxycarbonyl)naphthalene-1-sulfonate?
The canonical SMILES for potassium 2,6-bis(methoxycarbonyl)naphthalene-1-sulfonate is COC(=O)c1ccc2c(S(=O)(=O)[O-])c(C(=O)OC)ccc2c1.[K+].
What is the InChIKey of potassium 2,6-bis(methoxycarbonyl)naphthalene-1-sulfonate?
The InChIKey is RKIOXTNBGSJMCH-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H12O7S.K/c1-20-13(15)9-4-5-10-8(7-9)3-6-11(14(16)21-2)12(10)22(17,18)19;/h3-7H,1-2H3,(H,17,18,19);/q;+1/p-1.
What are the key properties of potassium 2,6-bis(methoxycarbonyl)naphthalene-1-sulfonate?
potassium 2,6-bis(methoxycarbonyl)naphthalene-1-sulfonate has a molecular weight of 362.40 g/mol, XLogP of -1.68, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 2,6-bis(methoxycarbonyl)naphthalene-1-sulfonate is sourced from PubChem (CID 23709227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).