3-(benzenesulfonylmethyl)-4-nitrobenzoic acid

C14H11NO6S — CID 2801662

IUPAC3-(benzenesulfonylmethyl)-4-nitrobenzoic acid
SMILESO=C(O)c1ccc([N+](=O)[O-])c(CS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C14H11NO6S/c16-14(17)10-6-7-13(15(18)19)11(8-10)9-22(20,21)12-4-2-1-3-5-12/h1-8H,9H2,(H,16,17)
InChIKeyYREOCTGUKHNUDQ-UHFFFAOYSA-N
MW321.31 g/mol
LogP2.27
Rot. Bonds5

About 3-(benzenesulfonylmethyl)-4-nitrobenzoic acid

3-(benzenesulfonylmethyl)-4-nitrobenzoic acid (PubChem CID 2801662) has the molecular formula C14H11NO6S and a molecular weight of 321.31 g/mol. Its IUPAC name is 3-(benzenesulfonylmethyl)-4-nitrobenzoic acid.

Molecular Properties

Compound Name3-(benzenesulfonylmethyl)-4-nitrobenzoic acid
PubChem CID2801662
Molecular FormulaC14H11NO6S
Molecular Weight321.31 g/mol
Exact Mass321.03
IUPAC Name3-(benzenesulfonylmethyl)-4-nitrobenzoic acid
SMILESO=C(O)c1ccc([N+](=O)[O-])c(CS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C14H11NO6S/c16-14(17)10-6-7-13(15(18)19)11(8-10)9-22(20,21)12-4-2-1-3-5-12/h1-8H,9H2,(H,16,17)
InChIKeyYREOCTGUKHNUDQ-UHFFFAOYSA-N
XLogP2.27
TPSA114.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.31
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonylmethyl)-4-nitrobenzoic acid?
The IUPAC name of 3-(benzenesulfonylmethyl)-4-nitrobenzoic acid (CID 2801662) is 3-(benzenesulfonylmethyl)-4-nitrobenzoic acid.
What is the SMILES notation for 3-(benzenesulfonylmethyl)-4-nitrobenzoic acid?
The canonical SMILES for 3-(benzenesulfonylmethyl)-4-nitrobenzoic acid is O=C(O)c1ccc([N+](=O)[O-])c(CS(=O)(=O)c2ccccc2)c1.
What is the InChIKey of 3-(benzenesulfonylmethyl)-4-nitrobenzoic acid?
The InChIKey is YREOCTGUKHNUDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO6S/c16-14(17)10-6-7-13(15(18)19)11(8-10)9-22(20,21)12-4-2-1-3-5-12/h1-8H,9H2,(H,16,17).
What are the key properties of 3-(benzenesulfonylmethyl)-4-nitrobenzoic acid?
3-(benzenesulfonylmethyl)-4-nitrobenzoic acid has a molecular weight of 321.31 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonylmethyl)-4-nitrobenzoic acid is sourced from PubChem (CID 2801662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).