2-chloro-5-[4-(4-chlorophenyl)-3-hydroxy-6-oxo-2H-pyrrolo[3,4-c]pyrrol-1-yl]benzenesulfonic acid

C18H10Cl2N2O5S — CID 136683471

IUPAC2-chloro-5-[4-(4-chlorophenyl)-3-hydroxy-6-oxo-2H-pyrrolo[3,4-c]pyrrol-1-yl]benzenesulfonic acid
SMILESO=C1N=C(c2ccc(Cl)cc2)c2c(O)[nH]c(-c3ccc(Cl)c(S(=O)(=O)O)c3)c21
InChIInChI=1S/C18H10Cl2N2O5S/c19-10-4-1-8(2-5-10)15-13-14(18(24)21-15)16(22-17(13)23)9-3-6-11(20)12(7-9)28(25,26)27/h1-7,22-23H,(H,25,26,27)
InChIKeyYEGWQULCHPVZPA-UHFFFAOYSA-N
MW437.26 g/mol
LogP3.93
Rot. Bonds3

About 2-chloro-5-[4-(4-chlorophenyl)-3-hydroxy-6-oxo-2H-pyrrolo[3,4-c]pyrrol-1-yl]benzenesulfonic acid

2-chloro-5-[4-(4-chlorophenyl)-3-hydroxy-6-oxo-2H-pyrrolo[3,4-c]pyrrol-1-yl]benzenesulfonic acid (PubChem CID 136683471) has the molecular formula C18H10Cl2N2O5S and a molecular weight of 437.26 g/mol. Its IUPAC name is 2-chloro-5-[4-(4-chlorophenyl)-3-hydroxy-6-oxo-2H-pyrrolo[3,4-c]pyrrol-1-yl]benzenesulfonic acid.

Molecular Properties

Compound Name2-chloro-5-[4-(4-chlorophenyl)-3-hydroxy-6-oxo-2H-pyrrolo[3,4-c]pyrrol-1-yl]benzenesulfonic acid
PubChem CID136683471
Molecular FormulaC18H10Cl2N2O5S
Molecular Weight437.26 g/mol
Exact Mass435.97
IUPAC Name2-chloro-5-[4-(4-chlorophenyl)-3-hydroxy-6-oxo-2H-pyrrolo[3,4-c]pyrrol-1-yl]benzenesulfonic acid
SMILESO=C1N=C(c2ccc(Cl)cc2)c2c(O)[nH]c(-c3ccc(Cl)c(S(=O)(=O)O)c3)c21
InChIInChI=1S/C18H10Cl2N2O5S/c19-10-4-1-8(2-5-10)15-13-14(18(24)21-15)16(22-17(13)23)9-3-6-11(20)12(7-9)28(25,26)27/h1-7,22-23H,(H,25,26,27)
InChIKeyYEGWQULCHPVZPA-UHFFFAOYSA-N
XLogP3.93
TPSA119.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.26
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 2-chloro-5-[4-(4-chlorophenyl)-3-hydroxy-6-oxo-2H-pyrrolo[3,4-c]pyrrol-1-yl]benzenesulfonic acid?
The IUPAC name of 2-chloro-5-[4-(4-chlorophenyl)-3-hydroxy-6-oxo-2H-pyrrolo[3,4-c]pyrrol-1-yl]benzenesulfonic acid (CID 136683471) is 2-chloro-5-[4-(4-chlorophenyl)-3-hydroxy-6-oxo-2H-pyrrolo[3,4-c]pyrrol-1-yl]benzenesulfonic acid.
What is the SMILES notation for 2-chloro-5-[4-(4-chlorophenyl)-3-hydroxy-6-oxo-2H-pyrrolo[3,4-c]pyrrol-1-yl]benzenesulfonic acid?
The canonical SMILES for 2-chloro-5-[4-(4-chlorophenyl)-3-hydroxy-6-oxo-2H-pyrrolo[3,4-c]pyrrol-1-yl]benzenesulfonic acid is O=C1N=C(c2ccc(Cl)cc2)c2c(O)[nH]c(-c3ccc(Cl)c(S(=O)(=O)O)c3)c21.
What is the InChIKey of 2-chloro-5-[4-(4-chlorophenyl)-3-hydroxy-6-oxo-2H-pyrrolo[3,4-c]pyrrol-1-yl]benzenesulfonic acid?
The InChIKey is YEGWQULCHPVZPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10Cl2N2O5S/c19-10-4-1-8(2-5-10)15-13-14(18(24)21-15)16(22-17(13)23)9-3-6-11(20)12(7-9)28(25,26)27/h1-7,22-23H,(H,25,26,27).
What are the key properties of 2-chloro-5-[4-(4-chlorophenyl)-3-hydroxy-6-oxo-2H-pyrrolo[3,4-c]pyrrol-1-yl]benzenesulfonic acid?
2-chloro-5-[4-(4-chlorophenyl)-3-hydroxy-6-oxo-2H-pyrrolo[3,4-c]pyrrol-1-yl]benzenesulfonic acid has a molecular weight of 437.26 g/mol, XLogP of 3.93, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[4-(4-chlorophenyl)-3-hydroxy-6-oxo-2H-pyrrolo[3,4-c]pyrrol-1-yl]benzenesulfonic acid is sourced from PubChem (CID 136683471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).