sodium 4-methylpent-4-ene-1-sulfonate

C6H11NaO3S — CID 23682519

IUPACsodium 4-methylpent-4-ene-1-sulfonate
SMILESC=C(C)CCCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C6H12O3S.Na/c1-6(2)4-3-5-10(7,8)9;/h1,3-5H2,2H3,(H,7,8,9);/q;+1/p-1
InChIKeyMGFVZRRCIGEGNL-UHFFFAOYSA-M
MW186.21 g/mol
LogP-2.11
Rot. Bonds4

About sodium 4-methylpent-4-ene-1-sulfonate

sodium 4-methylpent-4-ene-1-sulfonate (PubChem CID 23682519) has the molecular formula C6H11NaO3S and a molecular weight of 186.21 g/mol. Its IUPAC name is sodium 4-methylpent-4-ene-1-sulfonate.

Molecular Properties

Compound Namesodium 4-methylpent-4-ene-1-sulfonate
PubChem CID23682519
Molecular FormulaC6H11NaO3S
Molecular Weight186.21 g/mol
Exact Mass186.03
IUPAC Namesodium 4-methylpent-4-ene-1-sulfonate
SMILESC=C(C)CCCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C6H12O3S.Na/c1-6(2)4-3-5-10(7,8)9;/h1,3-5H2,2H3,(H,7,8,9);/q;+1/p-1
InChIKeyMGFVZRRCIGEGNL-UHFFFAOYSA-M
XLogP-2.11
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 5-2.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 4-methylpent-4-ene-1-sulfonate?
The IUPAC name of sodium 4-methylpent-4-ene-1-sulfonate (CID 23682519) is sodium 4-methylpent-4-ene-1-sulfonate.
What is the SMILES notation for sodium 4-methylpent-4-ene-1-sulfonate?
The canonical SMILES for sodium 4-methylpent-4-ene-1-sulfonate is C=C(C)CCCS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 4-methylpent-4-ene-1-sulfonate?
The InChIKey is MGFVZRRCIGEGNL-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H12O3S.Na/c1-6(2)4-3-5-10(7,8)9;/h1,3-5H2,2H3,(H,7,8,9);/q;+1/p-1.
What are the key properties of sodium 4-methylpent-4-ene-1-sulfonate?
sodium 4-methylpent-4-ene-1-sulfonate has a molecular weight of 186.21 g/mol, XLogP of -2.11, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-methylpent-4-ene-1-sulfonate is sourced from PubChem (CID 23682519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).