4-chloro-3-[10,15,20-tris(2-chloro-5-sulfophenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]benzenesulfonic acid

C44H28Cl4N4O12S4 — CID 91317806

IUPAC4-chloro-3-[10,15,20-tris(2-chloro-5-sulfophenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(Cl)c(C2=c3ccc([nH]3)=C(c3cc(S(=O)(=O)O)ccc3Cl)c3ccc([nH]3)C(c3cc(S(=O)(=O)O)ccc3Cl)=c3ccc([nH]3)=C(c3cc(S(=O)(=O)O)ccc3Cl)c3ccc2[nH]3)c1
InChIInChI=1S/C44H28Cl4N4O12S4/c45-29-5-1-21(65(53,54)55)17-25(29)41-33-9-11-35(49-33)42(26-18-22(66(56,57)58)2-6-30(26)46)37-13-15-39(51-37)44(28-20-24(68(62,63)64)4-8-32(28)48)40-16-14-38(52-40)43(36-12-10-34(41)50-36)27-19-23(67(59,60)61)3-7-31(27)47/h1-20,49-52H,(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)
InChIKeyZAAGROHUSRCIJZ-UHFFFAOYSA-N
MW1074.80 g/mol
LogP5.90
Rot. Bonds8

About 4-chloro-3-[10,15,20-tris(2-chloro-5-sulfophenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]benzenesulfonic acid

4-chloro-3-[10,15,20-tris(2-chloro-5-sulfophenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]benzenesulfonic acid (PubChem CID 91317806) has the molecular formula C44H28Cl4N4O12S4 and a molecular weight of 1074.80 g/mol. Its IUPAC name is 4-chloro-3-[10,15,20-tris(2-chloro-5-sulfophenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]benzenesulfonic acid.

Molecular Properties

Compound Name4-chloro-3-[10,15,20-tris(2-chloro-5-sulfophenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]benzenesulfonic acid
PubChem CID91317806
Molecular FormulaC44H28Cl4N4O12S4
Molecular Weight1074.80 g/mol
Exact Mass1071.93
IUPAC Name4-chloro-3-[10,15,20-tris(2-chloro-5-sulfophenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(Cl)c(C2=c3ccc([nH]3)=C(c3cc(S(=O)(=O)O)ccc3Cl)c3ccc([nH]3)C(c3cc(S(=O)(=O)O)ccc3Cl)=c3ccc([nH]3)=C(c3cc(S(=O)(=O)O)ccc3Cl)c3ccc2[nH]3)c1
InChIInChI=1S/C44H28Cl4N4O12S4/c45-29-5-1-21(65(53,54)55)17-25(29)41-33-9-11-35(49-33)42(26-18-22(66(56,57)58)2-6-30(26)46)37-13-15-39(51-37)44(28-20-24(68(62,63)64)4-8-32(28)48)40-16-14-38(52-40)43(36-12-10-34(41)50-36)27-19-23(67(59,60)61)3-7-31(27)47/h1-20,49-52H,(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)
InChIKeyZAAGROHUSRCIJZ-UHFFFAOYSA-N
XLogP5.90
TPSA280.64 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001074.80
LogP ≤ 55.90
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[24-methyl-10,15,20-tris(4-sulfophenyl)-22,23-dihydro-21H-porphyrin-5-yl]benzenesulfonic acid
CID 54394700
4-chloro-3-(4-fluoro-1,3,5-triazin-2-yl)benzenesulfonic acid
CID 174355411
tetrakis(4-methylbenzenesulfonic acid);5,10,15,20-tetrakis(1-methyl-2H-pyridin-4-yl)-21,22,23,24-tetrahydroporphyrin
CID 160602182
7-chloro-9,10-dioxoanthracene-2-sulfonic acid
CID 23463689
potassium 4-chloro-3-nitrobenzenesulfonic acid
CID 54600427
calcium;3-chloro-4-methylbenzenesulfonic acid;hydride
CID 173480184
9-methylidenefluorene-2,7-disulfonic acid
CID 130291005
4-(2-chlorophenyl)benzenesulfonic acid
CID 82134205
8-chloro-5-nitro-9,10-dioxoanthracene-2-sulfonic acid
CID 3090905
anthracene-9,10-dione;4-chloro-3-(trifluoromethyl)benzenesulfonic acid
CID 175116393
3,20-diphenyl-21,22,23,24-tetrahydroporphyrin-5,10,15-trisulfonic acid
CID 54248399
6-[2-chloro-5-(trifluoromethylsulfonyl)phenyl]-1H-pyridine-2-thione
CID 123315209

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[10,15,20-tris(2-chloro-5-sulfophenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]benzenesulfonic acid?
The IUPAC name of 4-chloro-3-[10,15,20-tris(2-chloro-5-sulfophenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]benzenesulfonic acid (CID 91317806) is 4-chloro-3-[10,15,20-tris(2-chloro-5-sulfophenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]benzenesulfonic acid.
What is the SMILES notation for 4-chloro-3-[10,15,20-tris(2-chloro-5-sulfophenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]benzenesulfonic acid?
The canonical SMILES for 4-chloro-3-[10,15,20-tris(2-chloro-5-sulfophenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]benzenesulfonic acid is O=S(=O)(O)c1ccc(Cl)c(C2=c3ccc([nH]3)=C(c3cc(S(=O)(=O)O)ccc3Cl)c3ccc([nH]3)C(c3cc(S(=O)(=O)O)ccc3Cl)=c3ccc([nH]3)=C(c3cc(S(=O)(=O)O)ccc3Cl)c3ccc2[nH]3)c1.
What is the InChIKey of 4-chloro-3-[10,15,20-tris(2-chloro-5-sulfophenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]benzenesulfonic acid?
The InChIKey is ZAAGROHUSRCIJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H28Cl4N4O12S4/c45-29-5-1-21(65(53,54)55)17-25(29)41-33-9-11-35(49-33)42(26-18-22(66(56,57)58)2-6-30(26)46)37-13-15-39(51-37)44(28-20-24(68(62,63)64)4-8-32(28)48)40-16-14-38(52-40)43(36-12-10-34(41)50-36)27-19-23(67(59,60)61)3-7-31(27)47/h1-20,49-52H,(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64).
What are the key properties of 4-chloro-3-[10,15,20-tris(2-chloro-5-sulfophenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]benzenesulfonic acid?
4-chloro-3-[10,15,20-tris(2-chloro-5-sulfophenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]benzenesulfonic acid has a molecular weight of 1074.80 g/mol, XLogP of 5.90, 8 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[10,15,20-tris(2-chloro-5-sulfophenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]benzenesulfonic acid is sourced from PubChem (CID 91317806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).