sodium 3-ethyl-3-sulfooxycarbonylpentanoate

C8H13NaO7S — CID 87553437

IUPACsodium 3-ethyl-3-sulfooxycarbonylpentanoate
SMILESCCC(CC)(CC(=O)[O-])C(=O)OS(=O)(=O)O.[Na+]
InChIInChI=1S/C8H14O7S.Na/c1-3-8(4-2,5-6(9)10)7(11)15-16(12,13)14;/h3-5H2,1-2H3,(H,9,10)(H,12,13,14);/q;+1/p-1
InChIKeyRBIFZRCXZUKBEC-UHFFFAOYSA-M
MW276.24 g/mol
LogP-3.72
Rot. Bonds6

About sodium 3-ethyl-3-sulfooxycarbonylpentanoate

sodium 3-ethyl-3-sulfooxycarbonylpentanoate (PubChem CID 87553437) has the molecular formula C8H13NaO7S and a molecular weight of 276.24 g/mol. Its IUPAC name is sodium 3-ethyl-3-sulfooxycarbonylpentanoate.

Molecular Properties

Compound Namesodium 3-ethyl-3-sulfooxycarbonylpentanoate
PubChem CID87553437
Molecular FormulaC8H13NaO7S
Molecular Weight276.24 g/mol
Exact Mass276.03
IUPAC Namesodium 3-ethyl-3-sulfooxycarbonylpentanoate
SMILESCCC(CC)(CC(=O)[O-])C(=O)OS(=O)(=O)O.[Na+]
InChIInChI=1S/C8H14O7S.Na/c1-3-8(4-2,5-6(9)10)7(11)15-16(12,13)14;/h3-5H2,1-2H3,(H,9,10)(H,12,13,14);/q;+1/p-1
InChIKeyRBIFZRCXZUKBEC-UHFFFAOYSA-M
XLogP-3.72
TPSA120.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.24
LogP ≤ 5-3.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

sodium 3-octyl-3-sulfooxycarbonylundecanoate
CID 87157705
disodium;2,2-diethylbutanedioate
CID 87651359
sodium;hydride;sulfo 2,2-dimethylpropanoate
CID 174143943
sodium 3-ethoxycarbonyl-3-sulfononanoate
CID 158316955
trisodium;propanoate
CID 86625665
zinc sulfo carbonate
CID 23463769
disodium bis(2-sulfooxyacetate)
CID 173459590
trisodium;2-(hydroxymethyl)propane-1,2,3-tricarboxylate
CID 59574950
sodium 3-octoxycarbonyl-3-sulfoundecanoate
CID 87077390
tetralithium;disulfo carbonate;hydride
CID 174843261
disulfo carbonate;bis(λ2-plumbane)
CID 173043440
trisodium;carbonic acid;2-hydroxypropane-1,2,3-tricarboxylate;sulfuric acid
CID 172801344

Frequently Asked Questions

What is the IUPAC name of sodium 3-ethyl-3-sulfooxycarbonylpentanoate?
The IUPAC name of sodium 3-ethyl-3-sulfooxycarbonylpentanoate (CID 87553437) is sodium 3-ethyl-3-sulfooxycarbonylpentanoate.
What is the SMILES notation for sodium 3-ethyl-3-sulfooxycarbonylpentanoate?
The canonical SMILES for sodium 3-ethyl-3-sulfooxycarbonylpentanoate is CCC(CC)(CC(=O)[O-])C(=O)OS(=O)(=O)O.[Na+].
What is the InChIKey of sodium 3-ethyl-3-sulfooxycarbonylpentanoate?
The InChIKey is RBIFZRCXZUKBEC-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H14O7S.Na/c1-3-8(4-2,5-6(9)10)7(11)15-16(12,13)14;/h3-5H2,1-2H3,(H,9,10)(H,12,13,14);/q;+1/p-1.
What are the key properties of sodium 3-ethyl-3-sulfooxycarbonylpentanoate?
sodium 3-ethyl-3-sulfooxycarbonylpentanoate has a molecular weight of 276.24 g/mol, XLogP of -3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-ethyl-3-sulfooxycarbonylpentanoate is sourced from PubChem (CID 87553437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).