sodium 2,3,3-trimethylindole-5-sulfonate

C11H12NNaO3S — CID 23666128

IUPACsodium 2,3,3-trimethylindole-5-sulfonate
SMILESCC1=Nc2ccc(S(=O)(=O)[O-])cc2C1(C)C.[Na+]
InChIInChI=1S/C11H13NO3S.Na/c1-7-11(2,3)9-6-8(16(13,14)15)4-5-10(9)12-7;/h4-6H,1-3H3,(H,13,14,15);/q;+1/p-1
InChIKeyVLSLTESEMMTYMX-UHFFFAOYSA-M
MW261.28 g/mol
LogP-1.02
Rot. Bonds1

About sodium 2,3,3-trimethylindole-5-sulfonate

sodium 2,3,3-trimethylindole-5-sulfonate (PubChem CID 23666128) has the molecular formula C11H12NNaO3S and a molecular weight of 261.28 g/mol. Its IUPAC name is sodium 2,3,3-trimethylindole-5-sulfonate.

Molecular Properties

Compound Namesodium 2,3,3-trimethylindole-5-sulfonate
PubChem CID23666128
Molecular FormulaC11H12NNaO3S
Molecular Weight261.28 g/mol
Exact Mass261.04
IUPAC Namesodium 2,3,3-trimethylindole-5-sulfonate
SMILESCC1=Nc2ccc(S(=O)(=O)[O-])cc2C1(C)C.[Na+]
InChIInChI=1S/C11H13NO3S.Na/c1-7-11(2,3)9-6-8(16(13,14)15)4-5-10(9)12-7;/h4-6H,1-3H3,(H,13,14,15);/q;+1/p-1
InChIKeyVLSLTESEMMTYMX-UHFFFAOYSA-M
XLogP-1.02
TPSA69.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 5-1.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2,3,3-trimethylindole-5-sulfonate?
The IUPAC name of sodium 2,3,3-trimethylindole-5-sulfonate (CID 23666128) is sodium 2,3,3-trimethylindole-5-sulfonate.
What is the SMILES notation for sodium 2,3,3-trimethylindole-5-sulfonate?
The canonical SMILES for sodium 2,3,3-trimethylindole-5-sulfonate is CC1=Nc2ccc(S(=O)(=O)[O-])cc2C1(C)C.[Na+].
What is the InChIKey of sodium 2,3,3-trimethylindole-5-sulfonate?
The InChIKey is VLSLTESEMMTYMX-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H13NO3S.Na/c1-7-11(2,3)9-6-8(16(13,14)15)4-5-10(9)12-7;/h4-6H,1-3H3,(H,13,14,15);/q;+1/p-1.
What are the key properties of sodium 2,3,3-trimethylindole-5-sulfonate?
sodium 2,3,3-trimethylindole-5-sulfonate has a molecular weight of 261.28 g/mol, XLogP of -1.02, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2,3,3-trimethylindole-5-sulfonate is sourced from PubChem (CID 23666128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).