3-chloro-5-[[2-[(3-chloro-2-hydroxy-5-sulfophenyl)methylideneamino]-4,5-dimethylphenyl]iminomethyl]-4-hydroxybenzenesulfonic acid

C22H18Cl2N2O8S2 — CID 136731936

IUPAC3-chloro-5-[[2-[(3-chloro-2-hydroxy-5-sulfophenyl)methylideneamino]-4,5-dimethylphenyl]iminomethyl]-4-hydroxybenzenesulfonic acid
SMILESCc1cc(/N=C/c2cc(S(=O)(=O)O)cc(Cl)c2O)c(/N=C/c2cc(S(=O)(=O)O)cc(Cl)c2O)cc1C
InChIInChI=1S/C22H18Cl2N2O8S2/c1-11-3-19(25-9-13-5-15(35(29,30)31)7-17(23)21(13)27)20(4-12(11)2)26-10-14-6-16(36(32,33)34)8-18(24)22(14)28/h3-10,27-28H,1-2H3,(H,29,30,31)(H,32,33,34)/b25-9+,26-10+
InChIKeyYHTYOLXDPXNZHC-ZZULHHKVSA-N
MW573.43 g/mol
LogP5.02
Rot. Bonds6

About 3-chloro-5-[[2-[(3-chloro-2-hydroxy-5-sulfophenyl)methylideneamino]-4,5-dimethylphenyl]iminomethyl]-4-hydroxybenzenesulfonic acid

3-chloro-5-[[2-[(3-chloro-2-hydroxy-5-sulfophenyl)methylideneamino]-4,5-dimethylphenyl]iminomethyl]-4-hydroxybenzenesulfonic acid (PubChem CID 136731936) has the molecular formula C22H18Cl2N2O8S2 and a molecular weight of 573.43 g/mol. Its IUPAC name is 3-chloro-5-[[2-[(3-chloro-2-hydroxy-5-sulfophenyl)methylideneamino]-4,5-dimethylphenyl]iminomethyl]-4-hydroxybenzenesulfonic acid.

Molecular Properties

Compound Name3-chloro-5-[[2-[(3-chloro-2-hydroxy-5-sulfophenyl)methylideneamino]-4,5-dimethylphenyl]iminomethyl]-4-hydroxybenzenesulfonic acid
PubChem CID136731936
Molecular FormulaC22H18Cl2N2O8S2
Molecular Weight573.43 g/mol
Exact Mass571.99
IUPAC Name3-chloro-5-[[2-[(3-chloro-2-hydroxy-5-sulfophenyl)methylideneamino]-4,5-dimethylphenyl]iminomethyl]-4-hydroxybenzenesulfonic acid
SMILESCc1cc(/N=C/c2cc(S(=O)(=O)O)cc(Cl)c2O)c(/N=C/c2cc(S(=O)(=O)O)cc(Cl)c2O)cc1C
InChIInChI=1S/C22H18Cl2N2O8S2/c1-11-3-19(25-9-13-5-15(35(29,30)31)7-17(23)21(13)27)20(4-12(11)2)26-10-14-6-16(36(32,33)34)8-18(24)22(14)28/h3-10,27-28H,1-2H3,(H,29,30,31)(H,32,33,34)/b25-9+,26-10+
InChIKeyYHTYOLXDPXNZHC-ZZULHHKVSA-N
XLogP5.02
TPSA173.92 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.43
LogP ≤ 55.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 3-chloro-5-[[2-[(3-chloro-2-hydroxy-5-sulfophenyl)methylideneamino]-4,5-dimethylphenyl]iminomethyl]-4-hydroxybenzenesulfonic acid 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 3-chloro-5-[[2-[(3-chloro-2-hydroxy-5-sulfophenyl)methylideneamino]-4,5-dimethylphenyl]iminomethyl]-4-hydroxybenzenesulfonic acid?
The IUPAC name of 3-chloro-5-[[2-[(3-chloro-2-hydroxy-5-sulfophenyl)methylideneamino]-4,5-dimethylphenyl]iminomethyl]-4-hydroxybenzenesulfonic acid (CID 136731936) is 3-chloro-5-[[2-[(3-chloro-2-hydroxy-5-sulfophenyl)methylideneamino]-4,5-dimethylphenyl]iminomethyl]-4-hydroxybenzenesulfonic acid.
What is the SMILES notation for 3-chloro-5-[[2-[(3-chloro-2-hydroxy-5-sulfophenyl)methylideneamino]-4,5-dimethylphenyl]iminomethyl]-4-hydroxybenzenesulfonic acid?
The canonical SMILES for 3-chloro-5-[[2-[(3-chloro-2-hydroxy-5-sulfophenyl)methylideneamino]-4,5-dimethylphenyl]iminomethyl]-4-hydroxybenzenesulfonic acid is Cc1cc(/N=C/c2cc(S(=O)(=O)O)cc(Cl)c2O)c(/N=C/c2cc(S(=O)(=O)O)cc(Cl)c2O)cc1C.
What is the InChIKey of 3-chloro-5-[[2-[(3-chloro-2-hydroxy-5-sulfophenyl)methylideneamino]-4,5-dimethylphenyl]iminomethyl]-4-hydroxybenzenesulfonic acid?
The InChIKey is YHTYOLXDPXNZHC-ZZULHHKVSA-N. The full InChI is InChI=1S/C22H18Cl2N2O8S2/c1-11-3-19(25-9-13-5-15(35(29,30)31)7-17(23)21(13)27)20(4-12(11)2)26-10-14-6-16(36(32,33)34)8-18(24)22(14)28/h3-10,27-28H,1-2H3,(H,29,30,31)(H,32,33,34)/b25-9+,26-10+.
What are the key properties of 3-chloro-5-[[2-[(3-chloro-2-hydroxy-5-sulfophenyl)methylideneamino]-4,5-dimethylphenyl]iminomethyl]-4-hydroxybenzenesulfonic acid?
3-chloro-5-[[2-[(3-chloro-2-hydroxy-5-sulfophenyl)methylideneamino]-4,5-dimethylphenyl]iminomethyl]-4-hydroxybenzenesulfonic acid has a molecular weight of 573.43 g/mol, XLogP of 5.02, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[[2-[(3-chloro-2-hydroxy-5-sulfophenyl)methylideneamino]-4,5-dimethylphenyl]iminomethyl]-4-hydroxybenzenesulfonic acid is sourced from PubChem (CID 136731936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).