(4-amino-3-nitrophenyl) 4-chloro-3-methylbenzenesulfonate

C13H11ClN2O5S — CID 21386594

IUPAC(4-amino-3-nitrophenyl) 4-chloro-3-methylbenzenesulfonate
SMILESCc1cc(S(=O)(=O)Oc2ccc(N)c([N+](=O)[O-])c2)ccc1Cl
InChIInChI=1S/C13H11ClN2O5S/c1-8-6-10(3-4-11(8)14)22(19,20)21-9-2-5-12(15)13(7-9)16(17)18/h2-7H,15H2,1H3
InChIKeyFZEURURFKGYYQP-UHFFFAOYSA-N
MW342.76 g/mol
LogP2.91
Rot. Bonds4

About (4-amino-3-nitrophenyl) 4-chloro-3-methylbenzenesulfonate

(4-amino-3-nitrophenyl) 4-chloro-3-methylbenzenesulfonate (PubChem CID 21386594) has the molecular formula C13H11ClN2O5S and a molecular weight of 342.76 g/mol. Its IUPAC name is (4-amino-3-nitrophenyl) 4-chloro-3-methylbenzenesulfonate.

Molecular Properties

Compound Name(4-amino-3-nitrophenyl) 4-chloro-3-methylbenzenesulfonate
PubChem CID21386594
Molecular FormulaC13H11ClN2O5S
Molecular Weight342.76 g/mol
Exact Mass342.01
IUPAC Name(4-amino-3-nitrophenyl) 4-chloro-3-methylbenzenesulfonate
SMILESCc1cc(S(=O)(=O)Oc2ccc(N)c([N+](=O)[O-])c2)ccc1Cl
InChIInChI=1S/C13H11ClN2O5S/c1-8-6-10(3-4-11(8)14)22(19,20)21-9-2-5-12(15)13(7-9)16(17)18/h2-7H,15H2,1H3
InChIKeyFZEURURFKGYYQP-UHFFFAOYSA-N
XLogP2.91
TPSA112.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.76
LogP ≤ 52.91
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'}

Analyze (4-amino-3-nitrophenyl) 4-chloro-3-methylbenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3-chloro-4-methylphenyl) 4-amino-3-nitrobenzenesulfonate
CID 23347914
(4-amino-3-nitrophenyl) 3-chlorobenzenesulfonate
CID 21386672
(4-amino-3-nitrophenyl) 2,5-dichlorobenzenesulfonate
CID 15585522
(4-amino-3-nitrophenyl) 4-tert-butylbenzenesulfonate
CID 15585517
(4-amino-3-nitrophenyl) 3-bromobenzenesulfonate
CID 21386627
(4-propan-2-yloxyphenyl) 4-amino-3-nitrobenzenesulfonate
CID 23347881
(4-amino-3-nitrophenyl) 4-(2-hydroxyethylamino)benzenesulfonate
CID 12018844
(4-chloro-3-methylphenyl) benzenesulfonate
CID 26948597
(4-methoxyphenyl) 3-amino-4-chlorobenzenesulfonate
CID 54523118
(3-nitrophenyl) 3,4-dimethylbenzenesulfonate
CID 26947523
4-(2,6-dimethylphenoxy)-2-nitroaniline
CID 58017485
(3,4-dichlorophenyl) 2-methyl-3-nitrobenzenesulfonate
CID 35293704

Frequently Asked Questions

What is the IUPAC name of (4-amino-3-nitrophenyl) 4-chloro-3-methylbenzenesulfonate?
The IUPAC name of (4-amino-3-nitrophenyl) 4-chloro-3-methylbenzenesulfonate (CID 21386594) is (4-amino-3-nitrophenyl) 4-chloro-3-methylbenzenesulfonate.
What is the SMILES notation for (4-amino-3-nitrophenyl) 4-chloro-3-methylbenzenesulfonate?
The canonical SMILES for (4-amino-3-nitrophenyl) 4-chloro-3-methylbenzenesulfonate is Cc1cc(S(=O)(=O)Oc2ccc(N)c([N+](=O)[O-])c2)ccc1Cl.
What is the InChIKey of (4-amino-3-nitrophenyl) 4-chloro-3-methylbenzenesulfonate?
The InChIKey is FZEURURFKGYYQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O5S/c1-8-6-10(3-4-11(8)14)22(19,20)21-9-2-5-12(15)13(7-9)16(17)18/h2-7H,15H2,1H3.
What are the key properties of (4-amino-3-nitrophenyl) 4-chloro-3-methylbenzenesulfonate?
(4-amino-3-nitrophenyl) 4-chloro-3-methylbenzenesulfonate has a molecular weight of 342.76 g/mol, XLogP of 2.91, 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) 4-chloro-3-methylbenzenesulfonate is sourced from PubChem (CID 21386594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).