3-[1-[2-[bis(2,4-dichlorophenyl)methoxy]ethyl]imidazol-2-yl]oxycarbonyl-4-hydroxybenzenesulfonic acid

C25H18Cl4N2O7S — CID 88521812

IUPAC3-[1-[2-[bis(2,4-dichlorophenyl)methoxy]ethyl]imidazol-2-yl]oxycarbonyl-4-hydroxybenzenesulfonic acid
SMILESO=C(Oc1nccn1CCOC(c1ccc(Cl)cc1Cl)c1ccc(Cl)cc1Cl)c1cc(S(=O)(=O)O)ccc1O
InChIInChI=1S/C25H18Cl4N2O7S/c26-14-1-4-17(20(28)11-14)23(18-5-2-15(27)12-21(18)29)37-10-9-31-8-7-30-25(31)38-24(33)19-13-16(39(34,35)36)3-6-22(19)32/h1-8,11-13,23,32H,9-10H2,(H,34,35,36)
InChIKeyWEQIKZPPWYYYLV-UHFFFAOYSA-N
MW632.31 g/mol
LogP6.47
Rot. Bonds9

About 3-[1-[2-[bis(2,4-dichlorophenyl)methoxy]ethyl]imidazol-2-yl]oxycarbonyl-4-hydroxybenzenesulfonic acid

3-[1-[2-[bis(2,4-dichlorophenyl)methoxy]ethyl]imidazol-2-yl]oxycarbonyl-4-hydroxybenzenesulfonic acid (PubChem CID 88521812) has the molecular formula C25H18Cl4N2O7S and a molecular weight of 632.31 g/mol. Its IUPAC name is 3-[1-[2-[bis(2,4-dichlorophenyl)methoxy]ethyl]imidazol-2-yl]oxycarbonyl-4-hydroxybenzenesulfonic acid.

Molecular Properties

Compound Name3-[1-[2-[bis(2,4-dichlorophenyl)methoxy]ethyl]imidazol-2-yl]oxycarbonyl-4-hydroxybenzenesulfonic acid
PubChem CID88521812
Molecular FormulaC25H18Cl4N2O7S
Molecular Weight632.31 g/mol
Exact Mass629.96
IUPAC Name3-[1-[2-[bis(2,4-dichlorophenyl)methoxy]ethyl]imidazol-2-yl]oxycarbonyl-4-hydroxybenzenesulfonic acid
SMILESO=C(Oc1nccn1CCOC(c1ccc(Cl)cc1Cl)c1ccc(Cl)cc1Cl)c1cc(S(=O)(=O)O)ccc1O
InChIInChI=1S/C25H18Cl4N2O7S/c26-14-1-4-17(20(28)11-14)23(18-5-2-15(27)12-21(18)29)37-10-9-31-8-7-30-25(31)38-24(33)19-13-16(39(34,35)36)3-6-22(19)32/h1-8,11-13,23,32H,9-10H2,(H,34,35,36)
InChIKeyWEQIKZPPWYYYLV-UHFFFAOYSA-N
XLogP6.47
TPSA127.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.31
LogP ≤ 56.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-[bis(2,4-dichlorophenyl)methoxy]ethyl]imidazol-2-yl]oxycarbonyl-4-hydroxybenzenesulfonic acid?
The IUPAC name of 3-[1-[2-[bis(2,4-dichlorophenyl)methoxy]ethyl]imidazol-2-yl]oxycarbonyl-4-hydroxybenzenesulfonic acid (CID 88521812) is 3-[1-[2-[bis(2,4-dichlorophenyl)methoxy]ethyl]imidazol-2-yl]oxycarbonyl-4-hydroxybenzenesulfonic acid.
What is the SMILES notation for 3-[1-[2-[bis(2,4-dichlorophenyl)methoxy]ethyl]imidazol-2-yl]oxycarbonyl-4-hydroxybenzenesulfonic acid?
The canonical SMILES for 3-[1-[2-[bis(2,4-dichlorophenyl)methoxy]ethyl]imidazol-2-yl]oxycarbonyl-4-hydroxybenzenesulfonic acid is O=C(Oc1nccn1CCOC(c1ccc(Cl)cc1Cl)c1ccc(Cl)cc1Cl)c1cc(S(=O)(=O)O)ccc1O.
What is the InChIKey of 3-[1-[2-[bis(2,4-dichlorophenyl)methoxy]ethyl]imidazol-2-yl]oxycarbonyl-4-hydroxybenzenesulfonic acid?
The InChIKey is WEQIKZPPWYYYLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18Cl4N2O7S/c26-14-1-4-17(20(28)11-14)23(18-5-2-15(27)12-21(18)29)37-10-9-31-8-7-30-25(31)38-24(33)19-13-16(39(34,35)36)3-6-22(19)32/h1-8,11-13,23,32H,9-10H2,(H,34,35,36).
What are the key properties of 3-[1-[2-[bis(2,4-dichlorophenyl)methoxy]ethyl]imidazol-2-yl]oxycarbonyl-4-hydroxybenzenesulfonic acid?
3-[1-[2-[bis(2,4-dichlorophenyl)methoxy]ethyl]imidazol-2-yl]oxycarbonyl-4-hydroxybenzenesulfonic acid has a molecular weight of 632.31 g/mol, XLogP of 6.47, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-[bis(2,4-dichlorophenyl)methoxy]ethyl]imidazol-2-yl]oxycarbonyl-4-hydroxybenzenesulfonic acid is sourced from PubChem (CID 88521812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).