sodium 4-carboxypent-4-ene-1-sulfonate

C6H9NaO5S — CID 173162060

IUPACsodium 4-carboxypent-4-ene-1-sulfonate
SMILESC=C(CCCS(=O)(=O)[O-])C(=O)O.[Na+]
InChIInChI=1S/C6H10O5S.Na/c1-5(6(7)8)3-2-4-12(9,10)11;/h1-4H2,(H,7,8)(H,9,10,11);/q;+1/p-1
InChIKeyMQVAZNSVAFSSTL-UHFFFAOYSA-M
MW216.19 g/mol
LogP-3.04
Rot. Bonds5

About sodium 4-carboxypent-4-ene-1-sulfonate

sodium 4-carboxypent-4-ene-1-sulfonate (PubChem CID 173162060) has the molecular formula C6H9NaO5S and a molecular weight of 216.19 g/mol. Its IUPAC name is sodium 4-carboxypent-4-ene-1-sulfonate.

Molecular Properties

Compound Namesodium 4-carboxypent-4-ene-1-sulfonate
PubChem CID173162060
Molecular FormulaC6H9NaO5S
Molecular Weight216.19 g/mol
Exact Mass216.01
IUPAC Namesodium 4-carboxypent-4-ene-1-sulfonate
SMILESC=C(CCCS(=O)(=O)[O-])C(=O)O.[Na+]
InChIInChI=1S/C6H10O5S.Na/c1-5(6(7)8)3-2-4-12(9,10)11;/h1-4H2,(H,7,8)(H,9,10,11);/q;+1/p-1
InChIKeyMQVAZNSVAFSSTL-UHFFFAOYSA-M
XLogP-3.04
TPSA94.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.19
LogP ≤ 5-3.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methylidene-5-sulfopentanoic acid
CID 158153220
2,11-dimethylidenedodecanedioic acid
CID 20542368
5-chloro-2-methylidenepentanoic acid
CID 10953677
2-methylidenehexanoic acid;zinc
CID 174824467
disodium;decane-1,10-disulfonate
CID 87519177
2-methylidene-7-oxooctanoic acid
CID 87625234
2-methylidenehexanedioic acid;2-methylidenepentanedioic acid
CID 87602044
ethane;2-methylidenehexanoic acid
CID 162072915
5-hydroxy-2-methylidenehex-5-enoic acid
CID 87089770
sodium;3-hydroxypropane-1-sulfonate;hydrate
CID 141444099
2-methylidenedecanoic acid;2-methylideneundecanoic acid
CID 87527808
2-methylidene-6-oxohexanoic acid
CID 87328269

Frequently Asked Questions

What is the IUPAC name of sodium 4-carboxypent-4-ene-1-sulfonate?
The IUPAC name of sodium 4-carboxypent-4-ene-1-sulfonate (CID 173162060) is sodium 4-carboxypent-4-ene-1-sulfonate.
What is the SMILES notation for sodium 4-carboxypent-4-ene-1-sulfonate?
The canonical SMILES for sodium 4-carboxypent-4-ene-1-sulfonate is C=C(CCCS(=O)(=O)[O-])C(=O)O.[Na+].
What is the InChIKey of sodium 4-carboxypent-4-ene-1-sulfonate?
The InChIKey is MQVAZNSVAFSSTL-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H10O5S.Na/c1-5(6(7)8)3-2-4-12(9,10)11;/h1-4H2,(H,7,8)(H,9,10,11);/q;+1/p-1.
What are the key properties of sodium 4-carboxypent-4-ene-1-sulfonate?
sodium 4-carboxypent-4-ene-1-sulfonate has a molecular weight of 216.19 g/mol, XLogP of -3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-carboxypent-4-ene-1-sulfonate is sourced from PubChem (CID 173162060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).