2-chloro-4-fluoro-3-[10,15,20-tris(2-chloro-6-fluoro-3-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid

C44H22Cl4F4N4O12S4 — CID 136823380

About 2-chloro-4-fluoro-3-[10,15,20-tris(2-chloro-6-fluoro-3-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid

2-chloro-4-fluoro-3-[10,15,20-tris(2-chloro-6-fluoro-3-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid (PubChem CID 136823380) has the molecular formula C44H22Cl4F4N4O12S4 and a molecular weight of 1144.75 g/mol. Its IUPAC name is 2-chloro-4-fluoro-3-[10,15,20-tris(2-chloro-6-fluoro-3-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid.

Molecular Properties

• Compound Name: 2-chloro-4-fluoro-3-[10,15,20-tris(2-chloro-6-fluoro-3-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid
• PubChem CID: 136823380
• Molecular Formula: C44H22Cl4F4N4O12S4
• Molecular Weight: 1144.75 g/mol
• Exact Mass: 1141.88
• IUPAC Name: 2-chloro-4-fluoro-3-[10,15,20-tris(2-chloro-6-fluoro-3-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid
• SMILES: O=S(=O)(O)c1ccc(F)c(-c2c3nc(c(-c4c(F)ccc(S(=O)(=O)O)c4Cl)c4ccc([nH]4)c(-c4c(F)ccc(S(=O)(=O)O)c4Cl)c4nc(c(-c5c(F)ccc(S(=O)(=O)O)c5Cl)c5ccc2[nH]5)C=C4)C=C3)c1Cl
• InChI: InChI=1S/C44H22Cl4F4N4O12S4/c45-41-29(69(57,58)59)13-1-17(49)33(41)37-21-5-7-23(53-21)38(34-18(50)2-14-30(42(34)46)70(60,61)62)25-9-11-27(55-25)40(36-20(52)4-16-32(44(36)48)72(66,67)68)28-12-10-26(56-28)39(24-8-6-22(37)54-24)35-19(51)3-15-31(43(35)47)71(63,64)65/h1-16,53,56H,(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)/b37-21+,37-22+,38-23+,38-25+,39-24+,39-26+,40-27+,40-28+
• InChIKey: JWNUWMJUXGXMIK-GZNZDWAPSA-N
• XLogP: 11.48
• TPSA: 274.84 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1144.75
LogP ≤ 5	11.48
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-fluoro-3-[10,15,20-tris(2-chloro-6-fluoro-3-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid?

The IUPAC name of 2-chloro-4-fluoro-3-[10,15,20-tris(2-chloro-6-fluoro-3-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid (CID 136823380) is 2-chloro-4-fluoro-3-[10,15,20-tris(2-chloro-6-fluoro-3-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid.

What is the SMILES notation for 2-chloro-4-fluoro-3-[10,15,20-tris(2-chloro-6-fluoro-3-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid?

The canonical SMILES for 2-chloro-4-fluoro-3-[10,15,20-tris(2-chloro-6-fluoro-3-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid is O=S(=O)(O)c1ccc(F)c(-c2c3nc(c(-c4c(F)ccc(S(=O)(=O)O)c4Cl)c4ccc([nH]4)c(-c4c(F)ccc(S(=O)(=O)O)c4Cl)c4nc(c(-c5c(F)ccc(S(=O)(=O)O)c5Cl)c5ccc2[nH]5)C=C4)C=C3)c1Cl.

What is the InChIKey of 2-chloro-4-fluoro-3-[10,15,20-tris(2-chloro-6-fluoro-3-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid?

The InChIKey is JWNUWMJUXGXMIK-GZNZDWAPSA-N. The full InChI is InChI=1S/C44H22Cl4F4N4O12S4/c45-41-29(69(57,58)59)13-1-17(49)33(41)37-21-5-7-23(53-21)38(34-18(50)2-14-30(42(34)46)70(60,61)62)25-9-11-27(55-25)40(36-20(52)4-16-32(44(36)48)72(66,67)68)28-12-10-26(56-28)39(24-8-6-22(37)54-24)35-19(51)3-15-31(43(35)47)71(63,64)65/h1-16,53,56H,(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)/b37-21+,37-22+,38-23+,38-25+,39-24+,39-26+,40-27+,40-28+.

What are the key properties of 2-chloro-4-fluoro-3-[10,15,20-tris(2-chloro-6-fluoro-3-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid?

2-chloro-4-fluoro-3-[10,15,20-tris(2-chloro-6-fluoro-3-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid has a molecular weight of 1144.75 g/mol, XLogP of 11.48, 8 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-fluoro-3-[10,15,20-tris(2-chloro-6-fluoro-3-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid is sourced from PubChem (CID 136823380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).