3-ethynyl-5-nitrobenzenesulfonamide

C8H6N2O4S — CID 139535214

IUPAC3-ethynyl-5-nitrobenzenesulfonamide
SMILESC#Cc1cc([N+](=O)[O-])cc(S(N)(=O)=O)c1
InChIInChI=1S/C8H6N2O4S/c1-2-6-3-7(10(11)12)5-8(4-6)15(9,13)14/h1,3-5H,(H2,9,13,14)
InChIKeyYKZBIYVJWYHHAO-UHFFFAOYSA-N
MW226.21 g/mol
LogP0.22
Rot. Bonds2

About 3-ethynyl-5-nitrobenzenesulfonamide

3-ethynyl-5-nitrobenzenesulfonamide (PubChem CID 139535214) has the molecular formula C8H6N2O4S and a molecular weight of 226.21 g/mol. Its IUPAC name is 3-ethynyl-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name3-ethynyl-5-nitrobenzenesulfonamide
PubChem CID139535214
Molecular FormulaC8H6N2O4S
Molecular Weight226.21 g/mol
Exact Mass226.00
IUPAC Name3-ethynyl-5-nitrobenzenesulfonamide
SMILESC#Cc1cc([N+](=O)[O-])cc(S(N)(=O)=O)c1
InChIInChI=1S/C8H6N2O4S/c1-2-6-3-7(10(11)12)5-8(4-6)15(9,13)14/h1,3-5H,(H2,9,13,14)
InChIKeyYKZBIYVJWYHHAO-UHFFFAOYSA-N
XLogP0.22
TPSA103.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.21
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethynyl-5-nitrobenzenesulfonamide?
The IUPAC name of 3-ethynyl-5-nitrobenzenesulfonamide (CID 139535214) is 3-ethynyl-5-nitrobenzenesulfonamide.
What is the SMILES notation for 3-ethynyl-5-nitrobenzenesulfonamide?
The canonical SMILES for 3-ethynyl-5-nitrobenzenesulfonamide is C#Cc1cc([N+](=O)[O-])cc(S(N)(=O)=O)c1.
What is the InChIKey of 3-ethynyl-5-nitrobenzenesulfonamide?
The InChIKey is YKZBIYVJWYHHAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2O4S/c1-2-6-3-7(10(11)12)5-8(4-6)15(9,13)14/h1,3-5H,(H2,9,13,14).
What are the key properties of 3-ethynyl-5-nitrobenzenesulfonamide?
3-ethynyl-5-nitrobenzenesulfonamide has a molecular weight of 226.21 g/mol, XLogP of 0.22, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethynyl-5-nitrobenzenesulfonamide is sourced from PubChem (CID 139535214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).