sodium 5-indol-2-ylidene-6-phenylcyclohexa-1,3-diene-1-sulfonate

C20H14NNaO3S — CID 159781143

IUPACsodium 5-indol-2-ylidene-6-phenylcyclohexa-1,3-diene-1-sulfonate
SMILESO=S(=O)([O-])C1=CC=CC(=C2C=c3ccccc3=N2)C1c1ccccc1.[Na+]
InChIInChI=1S/C20H15NO3S.Na/c22-25(23,24)19-12-6-10-16(20(19)14-7-2-1-3-8-14)18-13-15-9-4-5-11-17(15)21-18;/h1-13,20H,(H,22,23,24);/q;+1/p-1
InChIKeyFVORBJRHZWCKOI-UHFFFAOYSA-M
MW371.39 g/mol
LogP-0.86
Rot. Bonds2

About sodium 5-indol-2-ylidene-6-phenylcyclohexa-1,3-diene-1-sulfonate

sodium 5-indol-2-ylidene-6-phenylcyclohexa-1,3-diene-1-sulfonate (PubChem CID 159781143) has the molecular formula C20H14NNaO3S and a molecular weight of 371.39 g/mol. Its IUPAC name is sodium 5-indol-2-ylidene-6-phenylcyclohexa-1,3-diene-1-sulfonate.

Molecular Properties

Compound Namesodium 5-indol-2-ylidene-6-phenylcyclohexa-1,3-diene-1-sulfonate
PubChem CID159781143
Molecular FormulaC20H14NNaO3S
Molecular Weight371.39 g/mol
Exact Mass371.06
IUPAC Namesodium 5-indol-2-ylidene-6-phenylcyclohexa-1,3-diene-1-sulfonate
SMILESO=S(=O)([O-])C1=CC=CC(=C2C=c3ccccc3=N2)C1c1ccccc1.[Na+]
InChIInChI=1S/C20H15NO3S.Na/c22-25(23,24)19-12-6-10-16(20(19)14-7-2-1-3-8-14)18-13-15-9-4-5-11-17(15)21-18;/h1-13,20H,(H,22,23,24);/q;+1/p-1
InChIKeyFVORBJRHZWCKOI-UHFFFAOYSA-M
XLogP-0.86
TPSA69.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 5-0.86
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 5-indol-2-ylidene-6-phenylcyclohexa-1,3-diene-1-sulfonate?
The IUPAC name of sodium 5-indol-2-ylidene-6-phenylcyclohexa-1,3-diene-1-sulfonate (CID 159781143) is sodium 5-indol-2-ylidene-6-phenylcyclohexa-1,3-diene-1-sulfonate.
What is the SMILES notation for sodium 5-indol-2-ylidene-6-phenylcyclohexa-1,3-diene-1-sulfonate?
The canonical SMILES for sodium 5-indol-2-ylidene-6-phenylcyclohexa-1,3-diene-1-sulfonate is O=S(=O)([O-])C1=CC=CC(=C2C=c3ccccc3=N2)C1c1ccccc1.[Na+].
What is the InChIKey of sodium 5-indol-2-ylidene-6-phenylcyclohexa-1,3-diene-1-sulfonate?
The InChIKey is FVORBJRHZWCKOI-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H15NO3S.Na/c22-25(23,24)19-12-6-10-16(20(19)14-7-2-1-3-8-14)18-13-15-9-4-5-11-17(15)21-18;/h1-13,20H,(H,22,23,24);/q;+1/p-1.
What are the key properties of sodium 5-indol-2-ylidene-6-phenylcyclohexa-1,3-diene-1-sulfonate?
sodium 5-indol-2-ylidene-6-phenylcyclohexa-1,3-diene-1-sulfonate has a molecular weight of 371.39 g/mol, XLogP of -0.86, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-indol-2-ylidene-6-phenylcyclohexa-1,3-diene-1-sulfonate is sourced from PubChem (CID 159781143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).