3,4,5-trimethoxy-2-(4-nitrophenyl)benzenesulfonic acid

C15H15NO8S — CID 87978454

IUPAC3,4,5-trimethoxy-2-(4-nitrophenyl)benzenesulfonic acid
SMILESCOc1cc(S(=O)(=O)O)c(-c2ccc([N+](=O)[O-])cc2)c(OC)c1OC
InChIInChI=1S/C15H15NO8S/c1-22-11-8-12(25(19,20)21)13(15(24-3)14(11)23-2)9-4-6-10(7-5-9)16(17)18/h4-8H,1-3H3,(H,19,20,21)
InChIKeyBBHWFSOPNAPKQI-UHFFFAOYSA-N
MW369.35 g/mol
LogP2.53
Rot. Bonds6

About 3,4,5-trimethoxy-2-(4-nitrophenyl)benzenesulfonic acid

3,4,5-trimethoxy-2-(4-nitrophenyl)benzenesulfonic acid (PubChem CID 87978454) has the molecular formula C15H15NO8S and a molecular weight of 369.35 g/mol. Its IUPAC name is 3,4,5-trimethoxy-2-(4-nitrophenyl)benzenesulfonic acid.

Molecular Properties

Compound Name3,4,5-trimethoxy-2-(4-nitrophenyl)benzenesulfonic acid
PubChem CID87978454
Molecular FormulaC15H15NO8S
Molecular Weight369.35 g/mol
Exact Mass369.05
IUPAC Name3,4,5-trimethoxy-2-(4-nitrophenyl)benzenesulfonic acid
SMILESCOc1cc(S(=O)(=O)O)c(-c2ccc([N+](=O)[O-])cc2)c(OC)c1OC
InChIInChI=1S/C15H15NO8S/c1-22-11-8-12(25(19,20)21)13(15(24-3)14(11)23-2)9-4-6-10(7-5-9)16(17)18/h4-8H,1-3H3,(H,19,20,21)
InChIKeyBBHWFSOPNAPKQI-UHFFFAOYSA-N
XLogP2.53
TPSA125.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.35
LogP ≤ 52.53
H-Bond Donors ≤ 51
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_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4,5-trimethoxy-2-(4-nitrophenyl)benzenesulfonic acid?
The IUPAC name of 3,4,5-trimethoxy-2-(4-nitrophenyl)benzenesulfonic acid (CID 87978454) is 3,4,5-trimethoxy-2-(4-nitrophenyl)benzenesulfonic acid.
What is the SMILES notation for 3,4,5-trimethoxy-2-(4-nitrophenyl)benzenesulfonic acid?
The canonical SMILES for 3,4,5-trimethoxy-2-(4-nitrophenyl)benzenesulfonic acid is COc1cc(S(=O)(=O)O)c(-c2ccc([N+](=O)[O-])cc2)c(OC)c1OC.
What is the InChIKey of 3,4,5-trimethoxy-2-(4-nitrophenyl)benzenesulfonic acid?
The InChIKey is BBHWFSOPNAPKQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO8S/c1-22-11-8-12(25(19,20)21)13(15(24-3)14(11)23-2)9-4-6-10(7-5-9)16(17)18/h4-8H,1-3H3,(H,19,20,21).
What are the key properties of 3,4,5-trimethoxy-2-(4-nitrophenyl)benzenesulfonic acid?
3,4,5-trimethoxy-2-(4-nitrophenyl)benzenesulfonic acid has a molecular weight of 369.35 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trimethoxy-2-(4-nitrophenyl)benzenesulfonic acid is sourced from PubChem (CID 87978454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).