(4-nitrophenyl) 3,4-dimethoxybenzenesulfonate

C14H13NO7S — CID 2804182

IUPAC(4-nitrophenyl) 3,4-dimethoxybenzenesulfonate
SMILESCOc1ccc(S(=O)(=O)Oc2ccc([N+](=O)[O-])cc2)cc1OC
InChIInChI=1S/C14H13NO7S/c1-20-13-8-7-12(9-14(13)21-2)23(18,19)22-11-5-3-10(4-6-11)15(16)17/h3-9H,1-2H3
InChIKeyBCNNZUQNSMDMIR-UHFFFAOYSA-N
MW339.33 g/mol
LogP2.38
Rot. Bonds6

About (4-nitrophenyl) 3,4-dimethoxybenzenesulfonate

(4-nitrophenyl) 3,4-dimethoxybenzenesulfonate (PubChem CID 2804182) has the molecular formula C14H13NO7S and a molecular weight of 339.33 g/mol. Its IUPAC name is (4-nitrophenyl) 3,4-dimethoxybenzenesulfonate.

Molecular Properties

Compound Name(4-nitrophenyl) 3,4-dimethoxybenzenesulfonate
PubChem CID2804182
Molecular FormulaC14H13NO7S
Molecular Weight339.33 g/mol
Exact Mass339.04
IUPAC Name(4-nitrophenyl) 3,4-dimethoxybenzenesulfonate
SMILESCOc1ccc(S(=O)(=O)Oc2ccc([N+](=O)[O-])cc2)cc1OC
InChIInChI=1S/C14H13NO7S/c1-20-13-8-7-12(9-14(13)21-2)23(18,19)22-11-5-3-10(4-6-11)15(16)17/h3-9H,1-2H3
InChIKeyBCNNZUQNSMDMIR-UHFFFAOYSA-N
XLogP2.38
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.33
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) 3,4-dimethoxybenzenesulfonate?
The IUPAC name of (4-nitrophenyl) 3,4-dimethoxybenzenesulfonate (CID 2804182) is (4-nitrophenyl) 3,4-dimethoxybenzenesulfonate.
What is the SMILES notation for (4-nitrophenyl) 3,4-dimethoxybenzenesulfonate?
The canonical SMILES for (4-nitrophenyl) 3,4-dimethoxybenzenesulfonate is COc1ccc(S(=O)(=O)Oc2ccc([N+](=O)[O-])cc2)cc1OC.
What is the InChIKey of (4-nitrophenyl) 3,4-dimethoxybenzenesulfonate?
The InChIKey is BCNNZUQNSMDMIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO7S/c1-20-13-8-7-12(9-14(13)21-2)23(18,19)22-11-5-3-10(4-6-11)15(16)17/h3-9H,1-2H3.
What are the key properties of (4-nitrophenyl) 3,4-dimethoxybenzenesulfonate?
(4-nitrophenyl) 3,4-dimethoxybenzenesulfonate has a molecular weight of 339.33 g/mol, XLogP of 2.38, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) 3,4-dimethoxybenzenesulfonate is sourced from PubChem (CID 2804182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).