sodium (E)-hept-2-ene-1-sulfonate

C7H13NaO3S — CID 58502821

IUPACsodium (E)-hept-2-ene-1-sulfonate
SMILESCCCC/C=C/CS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C7H14O3S.Na/c1-2-3-4-5-6-7-11(8,9)10;/h5-6H,2-4,7H2,1H3,(H,8,9,10);/q;+1/p-1/b6-5+;
InChIKeyDXLLPWOGQRYVPE-IPZCTEOASA-M
MW200.23 g/mol
LogP-1.72
Rot. Bonds5

About sodium (E)-hept-2-ene-1-sulfonate

sodium (E)-hept-2-ene-1-sulfonate (PubChem CID 58502821) has the molecular formula C7H13NaO3S and a molecular weight of 200.23 g/mol. Its IUPAC name is sodium (E)-hept-2-ene-1-sulfonate.

Molecular Properties

Compound Namesodium (E)-hept-2-ene-1-sulfonate
PubChem CID58502821
Molecular FormulaC7H13NaO3S
Molecular Weight200.23 g/mol
Exact Mass200.05
IUPAC Namesodium (E)-hept-2-ene-1-sulfonate
SMILESCCCC/C=C/CS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C7H14O3S.Na/c1-2-3-4-5-6-7-11(8,9)10;/h5-6H,2-4,7H2,1H3,(H,8,9,10);/q;+1/p-1/b6-5+;
InChIKeyDXLLPWOGQRYVPE-IPZCTEOASA-M
XLogP-1.72
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 5-1.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 (E)-hept-2-ene-1-sulfonate?
The IUPAC name of sodium (E)-hept-2-ene-1-sulfonate (CID 58502821) is sodium (E)-hept-2-ene-1-sulfonate.
What is the SMILES notation for sodium (E)-hept-2-ene-1-sulfonate?
The canonical SMILES for sodium (E)-hept-2-ene-1-sulfonate is CCCC/C=C/CS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium (E)-hept-2-ene-1-sulfonate?
The InChIKey is DXLLPWOGQRYVPE-IPZCTEOASA-M. The full InChI is InChI=1S/C7H14O3S.Na/c1-2-3-4-5-6-7-11(8,9)10;/h5-6H,2-4,7H2,1H3,(H,8,9,10);/q;+1/p-1/b6-5+;.
What are the key properties of sodium (E)-hept-2-ene-1-sulfonate?
sodium (E)-hept-2-ene-1-sulfonate has a molecular weight of 200.23 g/mol, XLogP of -1.72, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (E)-hept-2-ene-1-sulfonate is sourced from PubChem (CID 58502821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).