(3-nitrophenyl) 4-aminobenzenesulfonate

C12H10N2O5S — CID 150556340

IUPAC(3-nitrophenyl) 4-aminobenzenesulfonate
SMILESNc1ccc(S(=O)(=O)Oc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C12H10N2O5S/c13-9-4-6-12(7-5-9)20(17,18)19-11-3-1-2-10(8-11)14(15)16/h1-8H,13H2
InChIKeyIIXPCIXRVCNYSD-UHFFFAOYSA-N
MW294.29 g/mol
LogP1.94
Rot. Bonds4

About (3-nitrophenyl) 4-aminobenzenesulfonate

(3-nitrophenyl) 4-aminobenzenesulfonate (PubChem CID 150556340) has the molecular formula C12H10N2O5S and a molecular weight of 294.29 g/mol. Its IUPAC name is (3-nitrophenyl) 4-aminobenzenesulfonate.

Molecular Properties

Compound Name(3-nitrophenyl) 4-aminobenzenesulfonate
PubChem CID150556340
Molecular FormulaC12H10N2O5S
Molecular Weight294.29 g/mol
Exact Mass294.03
IUPAC Name(3-nitrophenyl) 4-aminobenzenesulfonate
SMILESNc1ccc(S(=O)(=O)Oc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C12H10N2O5S/c13-9-4-6-12(7-5-9)20(17,18)19-11-3-1-2-10(8-11)14(15)16/h1-8H,13H2
InChIKeyIIXPCIXRVCNYSD-UHFFFAOYSA-N
XLogP1.94
TPSA112.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.29
LogP ≤ 51.94
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-nitrophenyl) naphthalene-2-sulfonate
CID 26947503
(3-nitrophenyl) 4-(2-phenylethyl)benzenesulfonate
CID 175521219
(3-nitrophenyl) 4-ethoxybenzenesulfonate
CID 51169952
(3-nitrophenyl) 3,4-dimethylbenzenesulfonate
CID 26947523
(3-methylphenyl) 4-aminobenzenesulfonate
CID 86251881
(3-nitrophenyl) 3-(trifluoromethoxy)benzenesulfonate
CID 52561299
(3-nitrophenyl) 2,6-difluorobenzenesulfonate
CID 30325301
[3,5-bis[(4-nitrophenyl)sulfonyloxy]phenyl] 4-nitrobenzenesulfonate
CID 19421191
CID 162317820
CID 162317820
(3-nitrophenyl)sulfonyloxy 3-nitrobenzenesulfonate
CID 14245606
4-(3-nitrophenyl)sulfonyloxybenzoic acid
CID 2384568
(3-nitrophenyl) 4-[(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-3-ium-5-ylidene)carbamoyl]benzenesulfonate
CID 75094744

Frequently Asked Questions

What is the IUPAC name of (3-nitrophenyl) 4-aminobenzenesulfonate?
The IUPAC name of (3-nitrophenyl) 4-aminobenzenesulfonate (CID 150556340) is (3-nitrophenyl) 4-aminobenzenesulfonate.
What is the SMILES notation for (3-nitrophenyl) 4-aminobenzenesulfonate?
The canonical SMILES for (3-nitrophenyl) 4-aminobenzenesulfonate is Nc1ccc(S(=O)(=O)Oc2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of (3-nitrophenyl) 4-aminobenzenesulfonate?
The InChIKey is IIXPCIXRVCNYSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O5S/c13-9-4-6-12(7-5-9)20(17,18)19-11-3-1-2-10(8-11)14(15)16/h1-8H,13H2.
What are the key properties of (3-nitrophenyl) 4-aminobenzenesulfonate?
(3-nitrophenyl) 4-aminobenzenesulfonate has a molecular weight of 294.29 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-nitrophenyl) 4-aminobenzenesulfonate is sourced from PubChem (CID 150556340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).