sodium;hydride;pentyl 2-methylocta-3,4-diene-1-sulfonate

C14H27NaO3S — CID 174952438

IUPACsodium;hydride;pentyl 2-methylocta-3,4-diene-1-sulfonate
SMILESCCCC=C=CC(C)CS(=O)(=O)OCCCCC.[H-].[Na+]
InChIInChI=1S/C14H26O3S.Na.H/c1-4-6-8-9-11-14(3)13-18(15,16)17-12-10-7-5-2;;/h8,11,14H,4-7,10,12-13H2,1-3H3;;/q;+1;-1
InChIKeySSACAMMPRDOGLL-UHFFFAOYSA-N
MW298.42 g/mol
LogP0.79
Rot. Bonds10

About sodium;hydride;pentyl 2-methylocta-3,4-diene-1-sulfonate

sodium;hydride;pentyl 2-methylocta-3,4-diene-1-sulfonate (PubChem CID 174952438) has the molecular formula C14H27NaO3S and a molecular weight of 298.42 g/mol. Its IUPAC name is sodium;hydride;pentyl 2-methylocta-3,4-diene-1-sulfonate.

Molecular Properties

Compound Namesodium;hydride;pentyl 2-methylocta-3,4-diene-1-sulfonate
PubChem CID174952438
Molecular FormulaC14H27NaO3S
Molecular Weight298.42 g/mol
Exact Mass298.16
IUPAC Namesodium;hydride;pentyl 2-methylocta-3,4-diene-1-sulfonate
SMILESCCCC=C=CC(C)CS(=O)(=O)OCCCCC.[H-].[Na+]
InChIInChI=1S/C14H26O3S.Na.H/c1-4-6-8-9-11-14(3)13-18(15,16)17-12-10-7-5-2;;/h8,11,14H,4-7,10,12-13H2,1-3H3;;/q;+1;-1
InChIKeySSACAMMPRDOGLL-UHFFFAOYSA-N
XLogP0.79
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium;hydride;pentyl 2-methylocta-3,4-diene-1-sulfonate?
The IUPAC name of sodium;hydride;pentyl 2-methylocta-3,4-diene-1-sulfonate (CID 174952438) is sodium;hydride;pentyl 2-methylocta-3,4-diene-1-sulfonate.
What is the SMILES notation for sodium;hydride;pentyl 2-methylocta-3,4-diene-1-sulfonate?
The canonical SMILES for sodium;hydride;pentyl 2-methylocta-3,4-diene-1-sulfonate is CCCC=C=CC(C)CS(=O)(=O)OCCCCC.[H-].[Na+].
What is the InChIKey of sodium;hydride;pentyl 2-methylocta-3,4-diene-1-sulfonate?
The InChIKey is SSACAMMPRDOGLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O3S.Na.H/c1-4-6-8-9-11-14(3)13-18(15,16)17-12-10-7-5-2;;/h8,11,14H,4-7,10,12-13H2,1-3H3;;/q;+1;-1.
What are the key properties of sodium;hydride;pentyl 2-methylocta-3,4-diene-1-sulfonate?
sodium;hydride;pentyl 2-methylocta-3,4-diene-1-sulfonate has a molecular weight of 298.42 g/mol, XLogP of 0.79, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydride;pentyl 2-methylocta-3,4-diene-1-sulfonate is sourced from PubChem (CID 174952438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).