sodium 5-methyl-1-(2-methylbutoxy)-1,4-dioxoheptane-2-sulfonate

C13H23NaO6S — CID 58908274

IUPACsodium 5-methyl-1-(2-methylbutoxy)-1,4-dioxoheptane-2-sulfonate
SMILESCCC(C)COC(=O)C(CC(=O)C(C)CC)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C13H24O6S.Na/c1-5-9(3)8-19-13(15)12(20(16,17)18)7-11(14)10(4)6-2;/h9-10,12H,5-8H2,1-4H3,(H,16,17,18);/q;+1/p-1
InChIKeyNDGKSHXEXMPZDI-UHFFFAOYSA-M
MW330.38 g/mol
LogP-1.50
Rot. Bonds9

About sodium 5-methyl-1-(2-methylbutoxy)-1,4-dioxoheptane-2-sulfonate

sodium 5-methyl-1-(2-methylbutoxy)-1,4-dioxoheptane-2-sulfonate (PubChem CID 58908274) has the molecular formula C13H23NaO6S and a molecular weight of 330.38 g/mol. Its IUPAC name is sodium 5-methyl-1-(2-methylbutoxy)-1,4-dioxoheptane-2-sulfonate.

Molecular Properties

Compound Namesodium 5-methyl-1-(2-methylbutoxy)-1,4-dioxoheptane-2-sulfonate
PubChem CID58908274
Molecular FormulaC13H23NaO6S
Molecular Weight330.38 g/mol
Exact Mass330.11
IUPAC Namesodium 5-methyl-1-(2-methylbutoxy)-1,4-dioxoheptane-2-sulfonate
SMILESCCC(C)COC(=O)C(CC(=O)C(C)CC)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C13H24O6S.Na/c1-5-9(3)8-19-13(15)12(20(16,17)18)7-11(14)10(4)6-2;/h9-10,12H,5-8H2,1-4H3,(H,16,17,18);/q;+1/p-1
InChIKeyNDGKSHXEXMPZDI-UHFFFAOYSA-M
XLogP-1.50
TPSA100.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 5-1.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Disodium 4-(2-ethylhexyl) 2-sulphonatosuccinate
CID 11971407
butanedioic acid, sulfo-, 4-(2-ethylhexyl) 1-methyl ester, sodium salt
CID 23674865
butanedioic acid, sulfo-, 1-(2-ethylhexyl) 4-methyl ester, sodium salt
CID 44152712
Dodecanoic acid, 2-sulfo-, 1-(2-ethylhexyl) ester, sodium salt (1:1)
CID 23675907
Decanoic acid, 2-sulfo-, 1-(2-ethylhexyl) ester, sodium salt (1:1)
CID 23675908
Octanoic acid, 2-sulfo-, 1-(2-ethylhexyl) ester, sodium salt (1:1)
CID 23675909
Hexanoic acid, 2-sulfo-, 1-(2-ethylhexyl) ester, sodium salt (1:1)
CID 23675910
Tetradecanoic acid, 2-sulfo-, 2-ethylhexyl ester, sodium salt (1:1)
CID 44150450
Sodium 1,4-bis(neopentyloxy)-3-(neopentylcarbonyl)-1,4-dioxobutane-2-sulfonate
CID 164886052
Disodium Mono(2-ethylhexyl) Sulfosuccinate
CID 13651010
Sodium 2-ethyl-1-(4-ethyl-3-methoxycarbonyldecanoyl)oxyoctane-1-sulfonate
CID 23547312
Sodium 1-ethoxy-3-ethoxycarbonyl-1-oxononane-3-sulfonate
CID 23682202

Frequently Asked Questions

What is the IUPAC name of sodium 5-methyl-1-(2-methylbutoxy)-1,4-dioxoheptane-2-sulfonate?
The IUPAC name of sodium 5-methyl-1-(2-methylbutoxy)-1,4-dioxoheptane-2-sulfonate (CID 58908274) is sodium 5-methyl-1-(2-methylbutoxy)-1,4-dioxoheptane-2-sulfonate.
What is the SMILES notation for sodium 5-methyl-1-(2-methylbutoxy)-1,4-dioxoheptane-2-sulfonate?
The canonical SMILES for sodium 5-methyl-1-(2-methylbutoxy)-1,4-dioxoheptane-2-sulfonate is CCC(C)COC(=O)C(CC(=O)C(C)CC)S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 5-methyl-1-(2-methylbutoxy)-1,4-dioxoheptane-2-sulfonate?
The InChIKey is NDGKSHXEXMPZDI-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H24O6S.Na/c1-5-9(3)8-19-13(15)12(20(16,17)18)7-11(14)10(4)6-2;/h9-10,12H,5-8H2,1-4H3,(H,16,17,18);/q;+1/p-1.
What are the key properties of sodium 5-methyl-1-(2-methylbutoxy)-1,4-dioxoheptane-2-sulfonate?
sodium 5-methyl-1-(2-methylbutoxy)-1,4-dioxoheptane-2-sulfonate has a molecular weight of 330.38 g/mol, XLogP of -1.50, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-methyl-1-(2-methylbutoxy)-1,4-dioxoheptane-2-sulfonate is sourced from PubChem (CID 58908274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).