sodium;hydride;4-methylbenzenesulfonic acid;1H-pyrrole

C11H14NNaO3S — CID 173338963

IUPACsodium;hydride;4-methylbenzenesulfonic acid;1H-pyrrole
SMILESCc1ccc(S(=O)(=O)O)cc1.[H-].[Na+].c1cc[nH]c1
InChIInChI=1S/C7H8O3S.C4H5N.Na.H/c1-6-2-4-7(5-3-6)11(8,9)10;1-2-4-5-3-1;;/h2-5H,1H3,(H,8,9,10);1-5H;;/q;;+1;-1
InChIKeyOUWWXXLHMOMHCR-UHFFFAOYSA-N
MW263.29 g/mol
LogP-0.63
Rot. Bonds1

About sodium;hydride;4-methylbenzenesulfonic acid;1H-pyrrole

sodium;hydride;4-methylbenzenesulfonic acid;1H-pyrrole (PubChem CID 173338963) has the molecular formula C11H14NNaO3S and a molecular weight of 263.29 g/mol. Its IUPAC name is sodium;hydride;4-methylbenzenesulfonic acid;1H-pyrrole.

Molecular Properties

Compound Namesodium;hydride;4-methylbenzenesulfonic acid;1H-pyrrole
PubChem CID173338963
Molecular FormulaC11H14NNaO3S
Molecular Weight263.29 g/mol
Exact Mass263.06
IUPAC Namesodium;hydride;4-methylbenzenesulfonic acid;1H-pyrrole
SMILESCc1ccc(S(=O)(=O)O)cc1.[H-].[Na+].c1cc[nH]c1
InChIInChI=1S/C7H8O3S.C4H5N.Na.H/c1-6-2-4-7(5-3-6)11(8,9)10;1-2-4-5-3-1;;/h2-5H,1H3,(H,8,9,10);1-5H;;/q;;+1;-1
InChIKeyOUWWXXLHMOMHCR-UHFFFAOYSA-N
XLogP-0.63
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 5-0.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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;hydride;4-methylbenzenesulfonic acid;1H-pyrrole?
The IUPAC name of sodium;hydride;4-methylbenzenesulfonic acid;1H-pyrrole (CID 173338963) is sodium;hydride;4-methylbenzenesulfonic acid;1H-pyrrole.
What is the SMILES notation for sodium;hydride;4-methylbenzenesulfonic acid;1H-pyrrole?
The canonical SMILES for sodium;hydride;4-methylbenzenesulfonic acid;1H-pyrrole is Cc1ccc(S(=O)(=O)O)cc1.[H-].[Na+].c1cc[nH]c1.
What is the InChIKey of sodium;hydride;4-methylbenzenesulfonic acid;1H-pyrrole?
The InChIKey is OUWWXXLHMOMHCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O3S.C4H5N.Na.H/c1-6-2-4-7(5-3-6)11(8,9)10;1-2-4-5-3-1;;/h2-5H,1H3,(H,8,9,10);1-5H;;/q;;+1;-1.
What are the key properties of sodium;hydride;4-methylbenzenesulfonic acid;1H-pyrrole?
sodium;hydride;4-methylbenzenesulfonic acid;1H-pyrrole has a molecular weight of 263.29 g/mol, XLogP of -0.63, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydride;4-methylbenzenesulfonic acid;1H-pyrrole is sourced from PubChem (CID 173338963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).