4-chloro-2-(5-chloro-2-hydroxyphenyl)sulfanylphenol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione

C24H21Cl2N3O4S — CID 87547766

IUPAC4-chloro-2-(5-chloro-2-hydroxyphenyl)sulfanylphenol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
SMILESO=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1.Oc1ccc(Cl)cc1Sc1cc(Cl)ccc1O
InChIInChI=1S/C12H8Cl2O2S.C12H13N3O2/c13-7-1-3-9(15)11(5-7)17-12-6-8(14)2-4-10(12)16;16-9-7-8(13-1-2-13)12(17)11(15-5-6-15)10(9)14-3-4-14/h1-6,15-16H;7H,1-6H2
InChIKeyFHNICIJWDGZHMT-UHFFFAOYSA-N
MW518.42 g/mol
LogP3.74
Rot. Bonds5

About 4-chloro-2-(5-chloro-2-hydroxyphenyl)sulfanylphenol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione

4-chloro-2-(5-chloro-2-hydroxyphenyl)sulfanylphenol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 87547766) has the molecular formula C24H21Cl2N3O4S and a molecular weight of 518.42 g/mol. Its IUPAC name is 4-chloro-2-(5-chloro-2-hydroxyphenyl)sulfanylphenol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name4-chloro-2-(5-chloro-2-hydroxyphenyl)sulfanylphenol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
PubChem CID87547766
Molecular FormulaC24H21Cl2N3O4S
Molecular Weight518.42 g/mol
Exact Mass517.06
IUPAC Name4-chloro-2-(5-chloro-2-hydroxyphenyl)sulfanylphenol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
SMILESO=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1.Oc1ccc(Cl)cc1Sc1cc(Cl)ccc1O
InChIInChI=1S/C12H8Cl2O2S.C12H13N3O2/c13-7-1-3-9(15)11(5-7)17-12-6-8(14)2-4-10(12)16;16-9-7-8(13-1-2-13)12(17)11(15-5-6-15)10(9)14-3-4-14/h1-6,15-16H;7H,1-6H2
InChIKeyFHNICIJWDGZHMT-UHFFFAOYSA-N
XLogP3.74
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.42
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(5-chloro-2-hydroxyphenyl)sulfanylphenol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 4-chloro-2-(5-chloro-2-hydroxyphenyl)sulfanylphenol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione (CID 87547766) is 4-chloro-2-(5-chloro-2-hydroxyphenyl)sulfanylphenol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 4-chloro-2-(5-chloro-2-hydroxyphenyl)sulfanylphenol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 4-chloro-2-(5-chloro-2-hydroxyphenyl)sulfanylphenol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione is O=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1.Oc1ccc(Cl)cc1Sc1cc(Cl)ccc1O.
What is the InChIKey of 4-chloro-2-(5-chloro-2-hydroxyphenyl)sulfanylphenol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is FHNICIJWDGZHMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Cl2O2S.C12H13N3O2/c13-7-1-3-9(15)11(5-7)17-12-6-8(14)2-4-10(12)16;16-9-7-8(13-1-2-13)12(17)11(15-5-6-15)10(9)14-3-4-14/h1-6,15-16H;7H,1-6H2.
What are the key properties of 4-chloro-2-(5-chloro-2-hydroxyphenyl)sulfanylphenol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
4-chloro-2-(5-chloro-2-hydroxyphenyl)sulfanylphenol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 518.42 g/mol, XLogP of 3.74, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(5-chloro-2-hydroxyphenyl)sulfanylphenol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 87547766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).