sodium 2-methylidene-9-sulfononanoate

C10H17NaO5S — CID 90302231

IUPACsodium 2-methylidene-9-sulfononanoate
SMILESC=C(CCCCCCCS(=O)(=O)O)C(=O)[O-].[Na+]
InChIInChI=1S/C10H18O5S.Na/c1-9(10(11)12)7-5-3-2-4-6-8-16(13,14)15;/h1-8H2,(H,11,12)(H,13,14,15);/q;+1/p-1
InChIKeySMURSHDDZBJVJG-UHFFFAOYSA-M
MW272.30 g/mol
LogP-2.48
Rot. Bonds9

About sodium 2-methylidene-9-sulfononanoate

sodium 2-methylidene-9-sulfononanoate (PubChem CID 90302231) has the molecular formula C10H17NaO5S and a molecular weight of 272.30 g/mol. Its IUPAC name is sodium 2-methylidene-9-sulfononanoate.

Molecular Properties

Compound Namesodium 2-methylidene-9-sulfononanoate
PubChem CID90302231
Molecular FormulaC10H17NaO5S
Molecular Weight272.30 g/mol
Exact Mass272.07
IUPAC Namesodium 2-methylidene-9-sulfononanoate
SMILESC=C(CCCCCCCS(=O)(=O)O)C(=O)[O-].[Na+]
InChIInChI=1S/C10H18O5S.Na/c1-9(10(11)12)7-5-3-2-4-6-8-16(13,14)15;/h1-8H2,(H,11,12)(H,13,14,15);/q;+1/p-1
InChIKeySMURSHDDZBJVJG-UHFFFAOYSA-M
XLogP-2.48
TPSA94.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 5-2.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

potassium 2-methylidene-4-sulfobutanoate
CID 87770575
disodium;(Z)-2-dodecyl-3-(4-sulfobutyl)but-2-enedioate
CID 88843087
2-methylidene-5-sulfopentanoic acid
CID 158153220
sodium;hydride;octadecane-1,18-disulfonic acid
CID 174554044
sodium;decane-1,10-disulfonic acid;hydride
CID 173097800
octane-1,8-disulfonic acid
CID 18172926
sodium 4-hydroxy-2-methylidenebutanoate
CID 23685103
disodium;butanedioate;hexane-1-sulfonic acid
CID 174262776
disodium;(Z)-2-dodecyl-3-(3-sulfopropyl)but-2-enedioate
CID 88502480
pentane-1,5-disulfonic acid;hydrate
CID 133062445
butane-1,4-disulfonic acid;ethene
CID 173210763
strontium;hexane-1,6-disulfonic acid;hydride
CID 173065455

Frequently Asked Questions

What is the IUPAC name of sodium 2-methylidene-9-sulfononanoate?
The IUPAC name of sodium 2-methylidene-9-sulfononanoate (CID 90302231) is sodium 2-methylidene-9-sulfononanoate.
What is the SMILES notation for sodium 2-methylidene-9-sulfononanoate?
The canonical SMILES for sodium 2-methylidene-9-sulfononanoate is C=C(CCCCCCCS(=O)(=O)O)C(=O)[O-].[Na+].
What is the InChIKey of sodium 2-methylidene-9-sulfononanoate?
The InChIKey is SMURSHDDZBJVJG-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H18O5S.Na/c1-9(10(11)12)7-5-3-2-4-6-8-16(13,14)15;/h1-8H2,(H,11,12)(H,13,14,15);/q;+1/p-1.
What are the key properties of sodium 2-methylidene-9-sulfononanoate?
sodium 2-methylidene-9-sulfononanoate has a molecular weight of 272.30 g/mol, XLogP of -2.48, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-methylidene-9-sulfononanoate is sourced from PubChem (CID 90302231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).