4-butylsulfonyl-2-nitroaniline

C10H14N2O4S — CID 135078250

IUPAC4-butylsulfonyl-2-nitroaniline
SMILESCCCCS(=O)(=O)c1ccc(N)c([N+](=O)[O-])c1
InChIInChI=1S/C10H14N2O4S/c1-2-3-6-17(15,16)8-4-5-9(11)10(7-8)12(13)14/h4-5,7H,2-3,6,11H2,1H3
InChIKeyGFXGARAWDOJCJW-UHFFFAOYSA-N
MW258.30 g/mol
LogP1.75
Rot. Bonds5

About 4-butylsulfonyl-2-nitroaniline

4-butylsulfonyl-2-nitroaniline (PubChem CID 135078250) has the molecular formula C10H14N2O4S and a molecular weight of 258.30 g/mol. Its IUPAC name is 4-butylsulfonyl-2-nitroaniline.

Molecular Properties

Compound Name4-butylsulfonyl-2-nitroaniline
PubChem CID135078250
Molecular FormulaC10H14N2O4S
Molecular Weight258.30 g/mol
Exact Mass258.07
IUPAC Name4-butylsulfonyl-2-nitroaniline
SMILESCCCCS(=O)(=O)c1ccc(N)c([N+](=O)[O-])c1
InChIInChI=1S/C10H14N2O4S/c1-2-3-6-17(15,16)8-4-5-9(11)10(7-8)12(13)14/h4-5,7H,2-3,6,11H2,1H3
InChIKeyGFXGARAWDOJCJW-UHFFFAOYSA-N
XLogP1.75
TPSA103.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of 4-butylsulfonyl-2-nitroaniline?
The IUPAC name of 4-butylsulfonyl-2-nitroaniline (CID 135078250) is 4-butylsulfonyl-2-nitroaniline.
What is the SMILES notation for 4-butylsulfonyl-2-nitroaniline?
The canonical SMILES for 4-butylsulfonyl-2-nitroaniline is CCCCS(=O)(=O)c1ccc(N)c([N+](=O)[O-])c1.
What is the InChIKey of 4-butylsulfonyl-2-nitroaniline?
The InChIKey is GFXGARAWDOJCJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O4S/c1-2-3-6-17(15,16)8-4-5-9(11)10(7-8)12(13)14/h4-5,7H,2-3,6,11H2,1H3.
What are the key properties of 4-butylsulfonyl-2-nitroaniline?
4-butylsulfonyl-2-nitroaniline has a molecular weight of 258.30 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butylsulfonyl-2-nitroaniline is sourced from PubChem (CID 135078250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).