manganese;4-(3H-porphyrin-3-id-2-yl)benzenesulfonic acid

C26H15MnN4O3S- — CID 175152362

IUPACmanganese;4-(3H-porphyrin-3-id-2-yl)benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(C2=[C-]C3=N/C2=C\C2=N/C(=C\C4=N/C(=C\C5=N/C(=C\3)C=C5)C=C4)C=C2)cc1.[Mn]
InChIInChI=1S/C26H15N4O3S.Mn/c31-34(32,33)24-9-1-16(2-10-24)25-14-23-13-21-6-5-19(28-21)11-17-3-4-18(27-17)12-20-7-8-22(29-20)15-26(25)30-23;/h1-13,15H,(H,31,32,33);/q-1;/b17-11-,18-12-,19-11-,20-12-,21-13-,22-15-,23-13-,26-15-;
InChIKeyZBDHPMQEJWPQAK-RQOCCGCJSA-N
MW518.44 g/mol
LogP4.15
Rot. Bonds2

About manganese;4-(3H-porphyrin-3-id-2-yl)benzenesulfonic acid

manganese;4-(3H-porphyrin-3-id-2-yl)benzenesulfonic acid (PubChem CID 175152362) has the molecular formula C26H15MnN4O3S- and a molecular weight of 518.44 g/mol. Its IUPAC name is manganese;4-(3H-porphyrin-3-id-2-yl)benzenesulfonic acid.

Molecular Properties

Compound Namemanganese;4-(3H-porphyrin-3-id-2-yl)benzenesulfonic acid
PubChem CID175152362
Molecular FormulaC26H15MnN4O3S-
Molecular Weight518.44 g/mol
Exact Mass518.03
IUPAC Namemanganese;4-(3H-porphyrin-3-id-2-yl)benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(C2=[C-]C3=N/C2=C\C2=N/C(=C\C4=N/C(=C\C5=N/C(=C\3)C=C5)C=C4)C=C2)cc1.[Mn]
InChIInChI=1S/C26H15N4O3S.Mn/c31-34(32,33)24-9-1-16(2-10-24)25-14-23-13-21-6-5-19(28-21)11-17-3-4-18(27-17)12-20-7-8-22(29-20)15-26(25)30-23;/h1-13,15H,(H,31,32,33);/q-1;/b17-11-,18-12-,19-11-,20-12-,21-13-,22-15-,23-13-,26-15-;
InChIKeyZBDHPMQEJWPQAK-RQOCCGCJSA-N
XLogP4.15
TPSA103.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.44
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of manganese;4-(3H-porphyrin-3-id-2-yl)benzenesulfonic acid?
The IUPAC name of manganese;4-(3H-porphyrin-3-id-2-yl)benzenesulfonic acid (CID 175152362) is manganese;4-(3H-porphyrin-3-id-2-yl)benzenesulfonic acid.
What is the SMILES notation for manganese;4-(3H-porphyrin-3-id-2-yl)benzenesulfonic acid?
The canonical SMILES for manganese;4-(3H-porphyrin-3-id-2-yl)benzenesulfonic acid is O=S(=O)(O)c1ccc(C2=[C-]C3=N/C2=C\C2=N/C(=C\C4=N/C(=C\C5=N/C(=C\3)C=C5)C=C4)C=C2)cc1.[Mn].
What is the InChIKey of manganese;4-(3H-porphyrin-3-id-2-yl)benzenesulfonic acid?
The InChIKey is ZBDHPMQEJWPQAK-RQOCCGCJSA-N. The full InChI is InChI=1S/C26H15N4O3S.Mn/c31-34(32,33)24-9-1-16(2-10-24)25-14-23-13-21-6-5-19(28-21)11-17-3-4-18(27-17)12-20-7-8-22(29-20)15-26(25)30-23;/h1-13,15H,(H,31,32,33);/q-1;/b17-11-,18-12-,19-11-,20-12-,21-13-,22-15-,23-13-,26-15-;.
What are the key properties of manganese;4-(3H-porphyrin-3-id-2-yl)benzenesulfonic acid?
manganese;4-(3H-porphyrin-3-id-2-yl)benzenesulfonic acid has a molecular weight of 518.44 g/mol, XLogP of 4.15, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for manganese;4-(3H-porphyrin-3-id-2-yl)benzenesulfonic acid is sourced from PubChem (CID 175152362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).