2-prop-2-enylsulfonylporphyrin

C23H16N4O2S — CID 174430221

IUPAC2-prop-2-enylsulfonylporphyrin
SMILESC=CCS(=O)(=O)C1=CC2=N/C1=C\C1=N/C(=C\C3=N/C(=C\C4=N/C(=C\2)C=C4)C=C3)C=C1
InChIInChI=1S/C23H16N4O2S/c1-2-9-30(28,29)23-14-21-12-19-6-5-17(25-19)10-15-3-4-16(24-15)11-18-7-8-20(26-18)13-22(23)27-21/h2-8,10-14H,1,9H2/b15-10-,16-11-,17-10-,18-11-,19-12-,20-13-,21-12-,22-13-
InChIKeyHWQYSZMZMYTVIU-LGRBBWKFSA-N
MW412.47 g/mol
LogP3.51
Rot. Bonds3

About 2-prop-2-enylsulfonylporphyrin

2-prop-2-enylsulfonylporphyrin (PubChem CID 174430221) has the molecular formula C23H16N4O2S and a molecular weight of 412.47 g/mol. Its IUPAC name is 2-prop-2-enylsulfonylporphyrin.

Molecular Properties

Compound Name2-prop-2-enylsulfonylporphyrin
PubChem CID174430221
Molecular FormulaC23H16N4O2S
Molecular Weight412.47 g/mol
Exact Mass412.10
IUPAC Name2-prop-2-enylsulfonylporphyrin
SMILESC=CCS(=O)(=O)C1=CC2=N/C1=C\C1=N/C(=C\C3=N/C(=C\C4=N/C(=C\2)C=C4)C=C3)C=C1
InChIInChI=1S/C23H16N4O2S/c1-2-9-30(28,29)23-14-21-12-19-6-5-17(25-19)10-15-3-4-16(24-15)11-18-7-8-20(26-18)13-22(23)27-21/h2-8,10-14H,1,9H2/b15-10-,16-11-,17-10-,18-11-,19-12-,20-13-,21-12-,22-13-
InChIKeyHWQYSZMZMYTVIU-LGRBBWKFSA-N
XLogP3.51
TPSA83.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-prop-2-enylsulfonylporphyrin with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-prop-2-enylsulfonylporphyrin?
The IUPAC name of 2-prop-2-enylsulfonylporphyrin (CID 174430221) is 2-prop-2-enylsulfonylporphyrin.
What is the SMILES notation for 2-prop-2-enylsulfonylporphyrin?
The canonical SMILES for 2-prop-2-enylsulfonylporphyrin is C=CCS(=O)(=O)C1=CC2=N/C1=C\C1=N/C(=C\C3=N/C(=C\C4=N/C(=C\2)C=C4)C=C3)C=C1.
What is the InChIKey of 2-prop-2-enylsulfonylporphyrin?
The InChIKey is HWQYSZMZMYTVIU-LGRBBWKFSA-N. The full InChI is InChI=1S/C23H16N4O2S/c1-2-9-30(28,29)23-14-21-12-19-6-5-17(25-19)10-15-3-4-16(24-15)11-18-7-8-20(26-18)13-22(23)27-21/h2-8,10-14H,1,9H2/b15-10-,16-11-,17-10-,18-11-,19-12-,20-13-,21-12-,22-13-.
What are the key properties of 2-prop-2-enylsulfonylporphyrin?
2-prop-2-enylsulfonylporphyrin has a molecular weight of 412.47 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-enylsulfonylporphyrin is sourced from PubChem (CID 174430221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).