5-(3-methylphenanthro[9,10-d]imidazol-2-yl)furan-2-sulfonic acid

C20H14N2O4S — CID 11036227

IUPAC5-(3-methylphenanthro[9,10-d]imidazol-2-yl)furan-2-sulfonic acid
SMILESCn1c(-c2ccc(S(=O)(=O)O)o2)nc2c3ccccc3c3ccccc3c21
InChIInChI=1S/C20H14N2O4S/c1-22-19-15-9-5-3-7-13(15)12-6-2-4-8-14(12)18(19)21-20(22)16-10-11-17(26-16)27(23,24)25/h2-11H,1H3,(H,23,24,25)
InChIKeyNDQRSECFQHNIFH-UHFFFAOYSA-N
MW378.41 g/mol
LogP4.39
Rot. Bonds2

About 5-(3-methylphenanthro[9,10-d]imidazol-2-yl)furan-2-sulfonic acid

5-(3-methylphenanthro[9,10-d]imidazol-2-yl)furan-2-sulfonic acid (PubChem CID 11036227) has the molecular formula C20H14N2O4S and a molecular weight of 378.41 g/mol. Its IUPAC name is 5-(3-methylphenanthro[9,10-d]imidazol-2-yl)furan-2-sulfonic acid.

Molecular Properties

Compound Name5-(3-methylphenanthro[9,10-d]imidazol-2-yl)furan-2-sulfonic acid
PubChem CID11036227
Molecular FormulaC20H14N2O4S
Molecular Weight378.41 g/mol
Exact Mass378.07
IUPAC Name5-(3-methylphenanthro[9,10-d]imidazol-2-yl)furan-2-sulfonic acid
SMILESCn1c(-c2ccc(S(=O)(=O)O)o2)nc2c3ccccc3c3ccccc3c21
InChIInChI=1S/C20H14N2O4S/c1-22-19-15-9-5-3-7-13(15)12-6-2-4-8-14(12)18(19)21-20(22)16-10-11-17(26-16)27(23,24)25/h2-11H,1H3,(H,23,24,25)
InChIKeyNDQRSECFQHNIFH-UHFFFAOYSA-N
XLogP4.39
TPSA85.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(3-methylphenanthro[9,10-d]imidazol-2-yl)furan-2-sulfonic acid?
The IUPAC name of 5-(3-methylphenanthro[9,10-d]imidazol-2-yl)furan-2-sulfonic acid (CID 11036227) is 5-(3-methylphenanthro[9,10-d]imidazol-2-yl)furan-2-sulfonic acid.
What is the SMILES notation for 5-(3-methylphenanthro[9,10-d]imidazol-2-yl)furan-2-sulfonic acid?
The canonical SMILES for 5-(3-methylphenanthro[9,10-d]imidazol-2-yl)furan-2-sulfonic acid is Cn1c(-c2ccc(S(=O)(=O)O)o2)nc2c3ccccc3c3ccccc3c21.
What is the InChIKey of 5-(3-methylphenanthro[9,10-d]imidazol-2-yl)furan-2-sulfonic acid?
The InChIKey is NDQRSECFQHNIFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N2O4S/c1-22-19-15-9-5-3-7-13(15)12-6-2-4-8-14(12)18(19)21-20(22)16-10-11-17(26-16)27(23,24)25/h2-11H,1H3,(H,23,24,25).
What are the key properties of 5-(3-methylphenanthro[9,10-d]imidazol-2-yl)furan-2-sulfonic acid?
5-(3-methylphenanthro[9,10-d]imidazol-2-yl)furan-2-sulfonic acid has a molecular weight of 378.41 g/mol, XLogP of 4.39, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methylphenanthro[9,10-d]imidazol-2-yl)furan-2-sulfonic acid is sourced from PubChem (CID 11036227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).