3-[2,3,21-tris(3-sulfophenyl)-23H-porphyrin-5-yl]benzenesulfonic acid

C44H30N4O12S4 — CID 175118487

IUPAC3-[2,3,21-tris(3-sulfophenyl)-23H-porphyrin-5-yl]benzenesulfonic acid
SMILESO=S(=O)(O)c1cccc(-c2c(-c3cccc(S(=O)(=O)O)c3)c3c(-c4cccc(S(=O)(=O)O)c4)c4nc(cc5ccc(cc6nc(cc2n3-c2cccc(S(=O)(=O)O)c2)C=C6)[nH]5)C=C4)c1
InChIInChI=1S/C44H30N4O12S4/c49-61(50,51)35-9-1-5-26(19-35)41-39-18-17-32(47-39)23-31-14-13-29(45-31)22-30-15-16-33(46-30)24-40-42(27-6-2-10-36(20-27)62(52,53)54)43(28-7-3-11-37(21-28)63(55,56)57)44(41)48(40)34-8-4-12-38(25-34)64(58,59)60/h1-25,45H,(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)/b29-22-,30-22-,31-23-,32-23-,33-24-,40-24-,41-39-,44-41-
InChIKeySQGKFZUDCHJGHU-RJDWXLFYSA-N
MW935.01 g/mol
LogP8.11
Rot. Bonds8

About 3-[2,3,21-tris(3-sulfophenyl)-23H-porphyrin-5-yl]benzenesulfonic acid

3-[2,3,21-tris(3-sulfophenyl)-23H-porphyrin-5-yl]benzenesulfonic acid (PubChem CID 175118487) has the molecular formula C44H30N4O12S4 and a molecular weight of 935.01 g/mol. Its IUPAC name is 3-[2,3,21-tris(3-sulfophenyl)-23H-porphyrin-5-yl]benzenesulfonic acid.

Molecular Properties

Compound Name3-[2,3,21-tris(3-sulfophenyl)-23H-porphyrin-5-yl]benzenesulfonic acid
PubChem CID175118487
Molecular FormulaC44H30N4O12S4
Molecular Weight935.01 g/mol
Exact Mass934.07
IUPAC Name3-[2,3,21-tris(3-sulfophenyl)-23H-porphyrin-5-yl]benzenesulfonic acid
SMILESO=S(=O)(O)c1cccc(-c2c(-c3cccc(S(=O)(=O)O)c3)c3c(-c4cccc(S(=O)(=O)O)c4)c4nc(cc5ccc(cc6nc(cc2n3-c2cccc(S(=O)(=O)O)c2)C=C6)[nH]5)C=C4)c1
InChIInChI=1S/C44H30N4O12S4/c49-61(50,51)35-9-1-5-26(19-35)41-39-18-17-32(47-39)23-31-14-13-29(45-31)22-30-15-16-33(46-30)24-40-42(27-6-2-10-36(20-27)62(52,53)54)43(28-7-3-11-37(21-28)63(55,56)57)44(41)48(40)34-8-4-12-38(25-34)64(58,59)60/h1-25,45H,(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)/b29-22-,30-22-,31-23-,32-23-,33-24-,40-24-,41-39-,44-41-
InChIKeySQGKFZUDCHJGHU-RJDWXLFYSA-N
XLogP8.11
TPSA263.98 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500935.01
LogP ≤ 58.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

Benzenesulfonic acid, 4,4',4'',4'''-(21H,23H-porphine-5,10,15,20-tetrayl)tetrakis-, tetrasodium salt
CID 135398549
4-[10,15,20-Tris(4-sulfophenyl)-21,24-dihydroporphyrin-5-yl]benzenesulfonic acid
CID 49561
Benzenesulfonic acid, 4,4',4'',4'''-(21H,23H-porphine-5,10,15,20-tetrayl)tetrakis-, sodium salt (1:4)
CID 135530797
4,4',4'',4'''-(Porphine-5,10,15,20-tetrayl)tetrakis(benzene-sulfonic acid) tetrasodium salt dodecahydrate
CID 135742710
Tpcs2A
CID 44177671
Redaporfin
CID 86287614
Tetrasodium;4-[2,7,17-tris(4-sulfonatophenyl)-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-12-yl]benzenesulfonate
CID 135981337
Tetrakis(4-methylbenzenesulfonate);trimethyl-[4-[10-(trimethylazaniumyl)-15,20-bis[4-(trimethylazaniumyl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]azanium
CID 136117824
Cobalt(III)-tetrakis(4-sulfonatophenyl)porphyrin
CID 174833
Tetrasodium;4-[10,15,20-tris(4-sulfonatophenyl)-21,24-dihydroporphyrin-5-yl]benzenesulfonate
CID 10235174
TAnthPS
CID 16131553
Meso-tetraphenylporphyrin trisulfonate
CID 135434775

Frequently Asked Questions

What is the IUPAC name of 3-[2,3,21-tris(3-sulfophenyl)-23H-porphyrin-5-yl]benzenesulfonic acid?
The IUPAC name of 3-[2,3,21-tris(3-sulfophenyl)-23H-porphyrin-5-yl]benzenesulfonic acid (CID 175118487) is 3-[2,3,21-tris(3-sulfophenyl)-23H-porphyrin-5-yl]benzenesulfonic acid.
What is the SMILES notation for 3-[2,3,21-tris(3-sulfophenyl)-23H-porphyrin-5-yl]benzenesulfonic acid?
The canonical SMILES for 3-[2,3,21-tris(3-sulfophenyl)-23H-porphyrin-5-yl]benzenesulfonic acid is O=S(=O)(O)c1cccc(-c2c(-c3cccc(S(=O)(=O)O)c3)c3c(-c4cccc(S(=O)(=O)O)c4)c4nc(cc5ccc(cc6nc(cc2n3-c2cccc(S(=O)(=O)O)c2)C=C6)[nH]5)C=C4)c1.
What is the InChIKey of 3-[2,3,21-tris(3-sulfophenyl)-23H-porphyrin-5-yl]benzenesulfonic acid?
The InChIKey is SQGKFZUDCHJGHU-RJDWXLFYSA-N. The full InChI is InChI=1S/C44H30N4O12S4/c49-61(50,51)35-9-1-5-26(19-35)41-39-18-17-32(47-39)23-31-14-13-29(45-31)22-30-15-16-33(46-30)24-40-42(27-6-2-10-36(20-27)62(52,53)54)43(28-7-3-11-37(21-28)63(55,56)57)44(41)48(40)34-8-4-12-38(25-34)64(58,59)60/h1-25,45H,(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)/b29-22-,30-22-,31-23-,32-23-,33-24-,40-24-,41-39-,44-41-.
What are the key properties of 3-[2,3,21-tris(3-sulfophenyl)-23H-porphyrin-5-yl]benzenesulfonic acid?
3-[2,3,21-tris(3-sulfophenyl)-23H-porphyrin-5-yl]benzenesulfonic acid has a molecular weight of 935.01 g/mol, XLogP of 8.11, 8 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,3,21-tris(3-sulfophenyl)-23H-porphyrin-5-yl]benzenesulfonic acid is sourced from PubChem (CID 175118487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).