6-chloro-2-hydroxy-3-nitrobenzenesulfonamide;(3-chloro-6-nitro-2-sulfamoylphenyl) acetate

C14H12Cl2N4O11S2 — CID 162221049

IUPAC6-chloro-2-hydroxy-3-nitrobenzenesulfonamide;(3-chloro-6-nitro-2-sulfamoylphenyl) acetate
SMILESCC(=O)Oc1c([N+](=O)[O-])ccc(Cl)c1S(N)(=O)=O.NS(=O)(=O)c1c(Cl)ccc([N+](=O)[O-])c1O
InChIInChI=1S/C8H7ClN2O6S.C6H5ClN2O5S/c1-4(12)17-7-6(11(13)14)3-2-5(9)8(7)18(10,15)16;7-3-1-2-4(9(11)12)5(10)6(3)15(8,13)14/h2-3H,1H3,(H2,10,15,16);1-2,10H,(H2,8,13,14)
InChIKeyZUCVRDKNAJEVGA-UHFFFAOYSA-N
MW547.31 g/mol
LogP1.42
Rot. Bonds5

About 6-chloro-2-hydroxy-3-nitrobenzenesulfonamide;(3-chloro-6-nitro-2-sulfamoylphenyl) acetate

6-chloro-2-hydroxy-3-nitrobenzenesulfonamide;(3-chloro-6-nitro-2-sulfamoylphenyl) acetate (PubChem CID 162221049) has the molecular formula C14H12Cl2N4O11S2 and a molecular weight of 547.31 g/mol. Its IUPAC name is 6-chloro-2-hydroxy-3-nitrobenzenesulfonamide;(3-chloro-6-nitro-2-sulfamoylphenyl) acetate.

Molecular Properties

Compound Name6-chloro-2-hydroxy-3-nitrobenzenesulfonamide;(3-chloro-6-nitro-2-sulfamoylphenyl) acetate
PubChem CID162221049
Molecular FormulaC14H12Cl2N4O11S2
Molecular Weight547.31 g/mol
Exact Mass545.93
IUPAC Name6-chloro-2-hydroxy-3-nitrobenzenesulfonamide;(3-chloro-6-nitro-2-sulfamoylphenyl) acetate
SMILESCC(=O)Oc1c([N+](=O)[O-])ccc(Cl)c1S(N)(=O)=O.NS(=O)(=O)c1c(Cl)ccc([N+](=O)[O-])c1O
InChIInChI=1S/C8H7ClN2O6S.C6H5ClN2O5S/c1-4(12)17-7-6(11(13)14)3-2-5(9)8(7)18(10,15)16;7-3-1-2-4(9(11)12)5(10)6(3)15(8,13)14/h2-3H,1H3,(H2,10,15,16);1-2,10H,(H2,8,13,14)
InChIKeyZUCVRDKNAJEVGA-UHFFFAOYSA-N
XLogP1.42
TPSA253.13 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.31
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

(2,6-dichloro-4-nitrophenyl) acetate
CID 53440733
3-[(6-chloro-2-hydroxy-3-nitrophenyl)sulfonylamino]propanoic acid
CID 174446680
3-acetyloxy-2-methyl-4-nitrobenzoic acid
CID 151219884
3-chloro-2-(chloromethyl)-6-nitrophenol
CID 154191043
1-(3-chloro-2-fluoro-6-nitrophenoxy)propan-2-one
CID 13188586
methyl 2-acetyloxy-6-fluoro-3-nitrobenzoate
CID 134104150
4-acetyloxy-3-nitrobenzenesulfonic acid
CID 71346838
(10-nitroanthracen-9-yl) acetate
CID 177437243
2,3-dihydroxybenzaldehyde;bis((6-formyl-3-nitro-2-propan-2-yloxyphenyl) acetate);(2-formyl-6-propan-2-yloxyphenyl) acetate;2-hydroxy-4-nitro-3-propan-2-yloxybenzaldehyde;2-hydroxy-3-propan-2-yloxybenzaldehyde
CID 158662731
(2,6-dichloro-3-nitrophenyl) propanoate
CID 70528775
(2-chloro-3-nitrophenyl) acetate
CID 70379964
4-acetyloxy-2,6-dinitrobenzenesulfonic acid
CID 131977049

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-hydroxy-3-nitrobenzenesulfonamide;(3-chloro-6-nitro-2-sulfamoylphenyl) acetate?
The IUPAC name of 6-chloro-2-hydroxy-3-nitrobenzenesulfonamide;(3-chloro-6-nitro-2-sulfamoylphenyl) acetate (CID 162221049) is 6-chloro-2-hydroxy-3-nitrobenzenesulfonamide;(3-chloro-6-nitro-2-sulfamoylphenyl) acetate.
What is the SMILES notation for 6-chloro-2-hydroxy-3-nitrobenzenesulfonamide;(3-chloro-6-nitro-2-sulfamoylphenyl) acetate?
The canonical SMILES for 6-chloro-2-hydroxy-3-nitrobenzenesulfonamide;(3-chloro-6-nitro-2-sulfamoylphenyl) acetate is CC(=O)Oc1c([N+](=O)[O-])ccc(Cl)c1S(N)(=O)=O.NS(=O)(=O)c1c(Cl)ccc([N+](=O)[O-])c1O.
What is the InChIKey of 6-chloro-2-hydroxy-3-nitrobenzenesulfonamide;(3-chloro-6-nitro-2-sulfamoylphenyl) acetate?
The InChIKey is ZUCVRDKNAJEVGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClN2O6S.C6H5ClN2O5S/c1-4(12)17-7-6(11(13)14)3-2-5(9)8(7)18(10,15)16;7-3-1-2-4(9(11)12)5(10)6(3)15(8,13)14/h2-3H,1H3,(H2,10,15,16);1-2,10H,(H2,8,13,14).
What are the key properties of 6-chloro-2-hydroxy-3-nitrobenzenesulfonamide;(3-chloro-6-nitro-2-sulfamoylphenyl) acetate?
6-chloro-2-hydroxy-3-nitrobenzenesulfonamide;(3-chloro-6-nitro-2-sulfamoylphenyl) acetate has a molecular weight of 547.31 g/mol, XLogP of 1.42, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-hydroxy-3-nitrobenzenesulfonamide;(3-chloro-6-nitro-2-sulfamoylphenyl) acetate is sourced from PubChem (CID 162221049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).