sodium 5-[3-(5-methylfuran-2-yl)propyl]furan-2-sulfonate

C12H13NaO5S — CID 157129355

IUPACsodium 5-[3-(5-methylfuran-2-yl)propyl]furan-2-sulfonate
SMILESCc1ccc(CCCc2ccc(S(=O)(=O)[O-])o2)o1.[Na+]
InChIInChI=1S/C12H14O5S.Na/c1-9-5-6-10(16-9)3-2-4-11-7-8-12(17-11)18(13,14)15;/h5-8H,2-4H2,1H3,(H,13,14,15);/q;+1/p-1
InChIKeyRJLOQXXKQDGPIW-UHFFFAOYSA-M
MW292.29 g/mol
LogP-0.74
Rot. Bonds5

About sodium 5-[3-(5-methylfuran-2-yl)propyl]furan-2-sulfonate

sodium 5-[3-(5-methylfuran-2-yl)propyl]furan-2-sulfonate (PubChem CID 157129355) has the molecular formula C12H13NaO5S and a molecular weight of 292.29 g/mol. Its IUPAC name is sodium 5-[3-(5-methylfuran-2-yl)propyl]furan-2-sulfonate.

Molecular Properties

Compound Namesodium 5-[3-(5-methylfuran-2-yl)propyl]furan-2-sulfonate
PubChem CID157129355
Molecular FormulaC12H13NaO5S
Molecular Weight292.29 g/mol
Exact Mass292.04
IUPAC Namesodium 5-[3-(5-methylfuran-2-yl)propyl]furan-2-sulfonate
SMILESCc1ccc(CCCc2ccc(S(=O)(=O)[O-])o2)o1.[Na+]
InChIInChI=1S/C12H14O5S.Na/c1-9-5-6-10(16-9)3-2-4-11-7-8-12(17-11)18(13,14)15;/h5-8H,2-4H2,1H3,(H,13,14,15);/q;+1/p-1
InChIKeyRJLOQXXKQDGPIW-UHFFFAOYSA-M
XLogP-0.74
TPSA83.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 5-0.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 5-[3-(5-methylfuran-2-yl)propyl]furan-2-sulfonate?
The IUPAC name of sodium 5-[3-(5-methylfuran-2-yl)propyl]furan-2-sulfonate (CID 157129355) is sodium 5-[3-(5-methylfuran-2-yl)propyl]furan-2-sulfonate.
What is the SMILES notation for sodium 5-[3-(5-methylfuran-2-yl)propyl]furan-2-sulfonate?
The canonical SMILES for sodium 5-[3-(5-methylfuran-2-yl)propyl]furan-2-sulfonate is Cc1ccc(CCCc2ccc(S(=O)(=O)[O-])o2)o1.[Na+].
What is the InChIKey of sodium 5-[3-(5-methylfuran-2-yl)propyl]furan-2-sulfonate?
The InChIKey is RJLOQXXKQDGPIW-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H14O5S.Na/c1-9-5-6-10(16-9)3-2-4-11-7-8-12(17-11)18(13,14)15;/h5-8H,2-4H2,1H3,(H,13,14,15);/q;+1/p-1.
What are the key properties of sodium 5-[3-(5-methylfuran-2-yl)propyl]furan-2-sulfonate?
sodium 5-[3-(5-methylfuran-2-yl)propyl]furan-2-sulfonate has a molecular weight of 292.29 g/mol, XLogP of -0.74, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-[3-(5-methylfuran-2-yl)propyl]furan-2-sulfonate is sourced from PubChem (CID 157129355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).