(4-amino-3-nitrophenyl) 2,5-dichlorobenzenesulfonate

C12H8Cl2N2O5S — CID 15585522

IUPAC(4-amino-3-nitrophenyl) 2,5-dichlorobenzenesulfonate
SMILESNc1ccc(OS(=O)(=O)c2cc(Cl)ccc2Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C12H8Cl2N2O5S/c13-7-1-3-9(14)12(5-7)22(19,20)21-8-2-4-10(15)11(6-8)16(17)18/h1-6H,15H2
InChIKeyZJIACPOYVYTLAK-UHFFFAOYSA-N
MW363.18 g/mol
LogP3.25
Rot. Bonds4

About (4-amino-3-nitrophenyl) 2,5-dichlorobenzenesulfonate

(4-amino-3-nitrophenyl) 2,5-dichlorobenzenesulfonate (PubChem CID 15585522) has the molecular formula C12H8Cl2N2O5S and a molecular weight of 363.18 g/mol. Its IUPAC name is (4-amino-3-nitrophenyl) 2,5-dichlorobenzenesulfonate.

Molecular Properties

Compound Name(4-amino-3-nitrophenyl) 2,5-dichlorobenzenesulfonate
PubChem CID15585522
Molecular FormulaC12H8Cl2N2O5S
Molecular Weight363.18 g/mol
Exact Mass361.95
IUPAC Name(4-amino-3-nitrophenyl) 2,5-dichlorobenzenesulfonate
SMILESNc1ccc(OS(=O)(=O)c2cc(Cl)ccc2Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C12H8Cl2N2O5S/c13-7-1-3-9(14)12(5-7)22(19,20)21-8-2-4-10(15)11(6-8)16(17)18/h1-6H,15H2
InChIKeyZJIACPOYVYTLAK-UHFFFAOYSA-N
XLogP3.25
TPSA112.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.18
LogP ≤ 53.25
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

(3,4-diaminophenyl) 2,5-dichlorobenzenesulfonate
CID 21493519
(4-amino-3-nitrophenyl) 3-chlorobenzenesulfonate
CID 21386672
(4-amino-3-nitrophenyl) 4-chloro-3-methylbenzenesulfonate
CID 21386594
(4-amino-3-nitrophenyl) 4-tert-butylbenzenesulfonate
CID 15585517
4-chloro-2-nitroaniline
CID 6979
(3-chloro-4-methylphenyl) 4-amino-3-nitrobenzenesulfonate
CID 23347914
(4-amino-3-nitrophenyl) 4-(2-hydroxyethylamino)benzenesulfonate
CID 12018844
(4-amino-3-nitrophenyl) 3-bromobenzenesulfonate
CID 21386627
(3,4-diaminophenyl) 5-chloro-2-methylbenzenesulfonate
CID 21493537
(3,4-dichlorophenyl) 2-methyl-3-nitrobenzenesulfonate
CID 35293704
(4-propan-2-yloxyphenyl) 4-amino-3-nitrobenzenesulfonate
CID 23347881
4-(4-chlorophenyl)-2-nitroaniline
CID 10776983

Frequently Asked Questions

What is the IUPAC name of (4-amino-3-nitrophenyl) 2,5-dichlorobenzenesulfonate?
The IUPAC name of (4-amino-3-nitrophenyl) 2,5-dichlorobenzenesulfonate (CID 15585522) is (4-amino-3-nitrophenyl) 2,5-dichlorobenzenesulfonate.
What is the SMILES notation for (4-amino-3-nitrophenyl) 2,5-dichlorobenzenesulfonate?
The canonical SMILES for (4-amino-3-nitrophenyl) 2,5-dichlorobenzenesulfonate is Nc1ccc(OS(=O)(=O)c2cc(Cl)ccc2Cl)cc1[N+](=O)[O-].
What is the InChIKey of (4-amino-3-nitrophenyl) 2,5-dichlorobenzenesulfonate?
The InChIKey is ZJIACPOYVYTLAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Cl2N2O5S/c13-7-1-3-9(14)12(5-7)22(19,20)21-8-2-4-10(15)11(6-8)16(17)18/h1-6H,15H2.
What are the key properties of (4-amino-3-nitrophenyl) 2,5-dichlorobenzenesulfonate?
(4-amino-3-nitrophenyl) 2,5-dichlorobenzenesulfonate has a molecular weight of 363.18 g/mol, XLogP of 3.25, 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) 2,5-dichlorobenzenesulfonate is sourced from PubChem (CID 15585522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).