(4-amino-3-nitrophenyl) 3-chlorobenzenesulfonate

C12H9ClN2O5S — CID 21386672

IUPAC(4-amino-3-nitrophenyl) 3-chlorobenzenesulfonate
SMILESNc1ccc(OS(=O)(=O)c2cccc(Cl)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H9ClN2O5S/c13-8-2-1-3-10(6-8)21(18,19)20-9-4-5-11(14)12(7-9)15(16)17/h1-7H,14H2
InChIKeyIUEMAZKNZCEOIB-UHFFFAOYSA-N
MW328.73 g/mol
LogP2.60
Rot. Bonds4

About (4-amino-3-nitrophenyl) 3-chlorobenzenesulfonate

(4-amino-3-nitrophenyl) 3-chlorobenzenesulfonate (PubChem CID 21386672) has the molecular formula C12H9ClN2O5S and a molecular weight of 328.73 g/mol. Its IUPAC name is (4-amino-3-nitrophenyl) 3-chlorobenzenesulfonate.

Molecular Properties

Compound Name(4-amino-3-nitrophenyl) 3-chlorobenzenesulfonate
PubChem CID21386672
Molecular FormulaC12H9ClN2O5S
Molecular Weight328.73 g/mol
Exact Mass327.99
IUPAC Name(4-amino-3-nitrophenyl) 3-chlorobenzenesulfonate
SMILESNc1ccc(OS(=O)(=O)c2cccc(Cl)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H9ClN2O5S/c13-8-2-1-3-10(6-8)21(18,19)20-9-4-5-11(14)12(7-9)15(16)17/h1-7H,14H2
InChIKeyIUEMAZKNZCEOIB-UHFFFAOYSA-N
XLogP2.60
TPSA112.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.73
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(4-amino-3-nitrophenyl) 3-bromobenzenesulfonate
CID 21386627
(4-amino-3-nitrophenyl) 4-chloro-3-methylbenzenesulfonate
CID 21386594
(4-amino-3-nitrophenyl) 2,5-dichlorobenzenesulfonate
CID 15585522
(3-chloro-4-methylphenyl) 4-amino-3-nitrobenzenesulfonate
CID 23347914
(4-amino-3-nitrophenyl) 4-tert-butylbenzenesulfonate
CID 15585517
(4-propan-2-yloxyphenyl) 4-amino-3-nitrobenzenesulfonate
CID 23347881
(4-amino-3-nitrophenyl) 4-(2-hydroxyethylamino)benzenesulfonate
CID 12018844
4-chloro-2-nitroaniline
CID 6979
(4-chlorophenyl) 3,4-diaminobenzenesulfonate
CID 23347917
(3-chlorophenyl) benzenesulfonate
CID 21122232
(3-nitrophenyl) 4-aminobenzenesulfonate
CID 150556340
(3-cyanophenyl) 3-chlorobenzenesulfonate
CID 51169238

Frequently Asked Questions

What is the IUPAC name of (4-amino-3-nitrophenyl) 3-chlorobenzenesulfonate?
The IUPAC name of (4-amino-3-nitrophenyl) 3-chlorobenzenesulfonate (CID 21386672) is (4-amino-3-nitrophenyl) 3-chlorobenzenesulfonate.
What is the SMILES notation for (4-amino-3-nitrophenyl) 3-chlorobenzenesulfonate?
The canonical SMILES for (4-amino-3-nitrophenyl) 3-chlorobenzenesulfonate is Nc1ccc(OS(=O)(=O)c2cccc(Cl)c2)cc1[N+](=O)[O-].
What is the InChIKey of (4-amino-3-nitrophenyl) 3-chlorobenzenesulfonate?
The InChIKey is IUEMAZKNZCEOIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN2O5S/c13-8-2-1-3-10(6-8)21(18,19)20-9-4-5-11(14)12(7-9)15(16)17/h1-7H,14H2.
What are the key properties of (4-amino-3-nitrophenyl) 3-chlorobenzenesulfonate?
(4-amino-3-nitrophenyl) 3-chlorobenzenesulfonate has a molecular weight of 328.73 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-3-nitrophenyl) 3-chlorobenzenesulfonate is sourced from PubChem (CID 21386672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).