4-chloro-2-[(5-chloro-2-hydroxy-3-nitrophenyl)methylsulfonyl]benzoic acid

C14H9Cl2NO7S — CID 167542048

IUPAC4-chloro-2-[(5-chloro-2-hydroxy-3-nitrophenyl)methylsulfonyl]benzoic acid
SMILESO=C(O)c1ccc(Cl)cc1S(=O)(=O)Cc1cc(Cl)cc([N+](=O)[O-])c1O
InChIInChI=1S/C14H9Cl2NO7S/c15-8-1-2-10(14(19)20)12(5-8)25(23,24)6-7-3-9(16)4-11(13(7)18)17(21)22/h1-5,18H,6H2,(H,19,20)
InChIKeyOZEFPSQHJSJMNV-UHFFFAOYSA-N
MW406.20 g/mol
LogP3.28
Rot. Bonds5

About 4-chloro-2-[(5-chloro-2-hydroxy-3-nitrophenyl)methylsulfonyl]benzoic acid

4-chloro-2-[(5-chloro-2-hydroxy-3-nitrophenyl)methylsulfonyl]benzoic acid (PubChem CID 167542048) has the molecular formula C14H9Cl2NO7S and a molecular weight of 406.20 g/mol. Its IUPAC name is 4-chloro-2-[(5-chloro-2-hydroxy-3-nitrophenyl)methylsulfonyl]benzoic acid.

Molecular Properties

Compound Name4-chloro-2-[(5-chloro-2-hydroxy-3-nitrophenyl)methylsulfonyl]benzoic acid
PubChem CID167542048
Molecular FormulaC14H9Cl2NO7S
Molecular Weight406.20 g/mol
Exact Mass404.95
IUPAC Name4-chloro-2-[(5-chloro-2-hydroxy-3-nitrophenyl)methylsulfonyl]benzoic acid
SMILESO=C(O)c1ccc(Cl)cc1S(=O)(=O)Cc1cc(Cl)cc([N+](=O)[O-])c1O
InChIInChI=1S/C14H9Cl2NO7S/c15-8-1-2-10(14(19)20)12(5-8)25(23,24)6-7-3-9(16)4-11(13(7)18)17(21)22/h1-5,18H,6H2,(H,19,20)
InChIKeyOZEFPSQHJSJMNV-UHFFFAOYSA-N
XLogP3.28
TPSA134.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.20
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-chloro-2-[(5-chloro-2-hydroxyphenyl)methyl]-6-nitrophenol
CID 12800487
2-(benzenesulfonylmethyl)-4-chloro-1-nitrobenzene
CID 2324900
methyl 4-chloro-2-[(5-chloro-2-hydroxy-3-nitrophenyl)sulfamoyl]benzoate
CID 155598000
bis(4-chloro-2-nitrophenyl)methanone
CID 13462792
4-chloro-2-[(5-chloro-2-hydroxy-3-iodophenyl)methyl]-6-nitrophenol
CID 12800489
5-chloro-3-nitro-2-(trifluoromethylsulfonyloxy)benzoic acid
CID 23033925
4-chloro-2-(5-chloro-2-nitrophenoxy)benzoic acid
CID 63082703
2-[(4-chloro-2-nitrobenzoyl)-cyclopropylamino]acetic acid
CID 60826097
4-[(2,4-dichlorophenyl)methoxy]-2-hydroxy-5-nitrobenzoic acid
CID 91687263
2-(bromomethyl)-4-chloro-6-nitrobenzoic acid
CID 171020777
2-(5-chloro-2-nitrophenyl)sulfonylethanesulfonyl chloride
CID 115471997
4-chloro-2-[[[1-(hydroxymethyl)cyclopropyl]methylamino]methyl]-6-nitrophenol
CID 111579386

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(5-chloro-2-hydroxy-3-nitrophenyl)methylsulfonyl]benzoic acid?
The IUPAC name of 4-chloro-2-[(5-chloro-2-hydroxy-3-nitrophenyl)methylsulfonyl]benzoic acid (CID 167542048) is 4-chloro-2-[(5-chloro-2-hydroxy-3-nitrophenyl)methylsulfonyl]benzoic acid.
What is the SMILES notation for 4-chloro-2-[(5-chloro-2-hydroxy-3-nitrophenyl)methylsulfonyl]benzoic acid?
The canonical SMILES for 4-chloro-2-[(5-chloro-2-hydroxy-3-nitrophenyl)methylsulfonyl]benzoic acid is O=C(O)c1ccc(Cl)cc1S(=O)(=O)Cc1cc(Cl)cc([N+](=O)[O-])c1O.
What is the InChIKey of 4-chloro-2-[(5-chloro-2-hydroxy-3-nitrophenyl)methylsulfonyl]benzoic acid?
The InChIKey is OZEFPSQHJSJMNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl2NO7S/c15-8-1-2-10(14(19)20)12(5-8)25(23,24)6-7-3-9(16)4-11(13(7)18)17(21)22/h1-5,18H,6H2,(H,19,20).
What are the key properties of 4-chloro-2-[(5-chloro-2-hydroxy-3-nitrophenyl)methylsulfonyl]benzoic acid?
4-chloro-2-[(5-chloro-2-hydroxy-3-nitrophenyl)methylsulfonyl]benzoic acid has a molecular weight of 406.20 g/mol, XLogP of 3.28, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(5-chloro-2-hydroxy-3-nitrophenyl)methylsulfonyl]benzoic acid is sourced from PubChem (CID 167542048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).