sodium (E)-2,3-dimethylpent-1-ene-1-sulfonate

C7H13NaO3S — CID 20658632

IUPACsodium (E)-2,3-dimethylpent-1-ene-1-sulfonate
SMILESCCC(C)/C(C)=C/S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C7H14O3S.Na/c1-4-6(2)7(3)5-11(8,9)10;/h5-6H,4H2,1-3H3,(H,8,9,10);/q;+1/p-1/b7-5+;
InChIKeyXAECRIXSVROIGB-GZOLSCHFSA-M
MW200.23 g/mol
LogP-1.51
Rot. Bonds3

About sodium (E)-2,3-dimethylpent-1-ene-1-sulfonate

sodium (E)-2,3-dimethylpent-1-ene-1-sulfonate (PubChem CID 20658632) has the molecular formula C7H13NaO3S and a molecular weight of 200.23 g/mol. Its IUPAC name is sodium (E)-2,3-dimethylpent-1-ene-1-sulfonate.

Molecular Properties

Compound Namesodium (E)-2,3-dimethylpent-1-ene-1-sulfonate
PubChem CID20658632
Molecular FormulaC7H13NaO3S
Molecular Weight200.23 g/mol
Exact Mass200.05
IUPAC Namesodium (E)-2,3-dimethylpent-1-ene-1-sulfonate
SMILESCCC(C)/C(C)=C/S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C7H14O3S.Na/c1-4-6(2)7(3)5-11(8,9)10;/h5-6H,4H2,1-3H3,(H,8,9,10);/q;+1/p-1/b7-5+;
InChIKeyXAECRIXSVROIGB-GZOLSCHFSA-M
XLogP-1.51
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 5-1.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium (E)-2,3-dimethylpent-1-ene-1-sulfonate?
The IUPAC name of sodium (E)-2,3-dimethylpent-1-ene-1-sulfonate (CID 20658632) is sodium (E)-2,3-dimethylpent-1-ene-1-sulfonate.
What is the SMILES notation for sodium (E)-2,3-dimethylpent-1-ene-1-sulfonate?
The canonical SMILES for sodium (E)-2,3-dimethylpent-1-ene-1-sulfonate is CCC(C)/C(C)=C/S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium (E)-2,3-dimethylpent-1-ene-1-sulfonate?
The InChIKey is XAECRIXSVROIGB-GZOLSCHFSA-M. The full InChI is InChI=1S/C7H14O3S.Na/c1-4-6(2)7(3)5-11(8,9)10;/h5-6H,4H2,1-3H3,(H,8,9,10);/q;+1/p-1/b7-5+;.
What are the key properties of sodium (E)-2,3-dimethylpent-1-ene-1-sulfonate?
sodium (E)-2,3-dimethylpent-1-ene-1-sulfonate has a molecular weight of 200.23 g/mol, XLogP of -1.51, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (E)-2,3-dimethylpent-1-ene-1-sulfonate is sourced from PubChem (CID 20658632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).