4-(3-amino-3-oxoprop-1-ynyl)-3-nitrobenzenesulfonyl chloride

C9H5ClN2O5S — CID 172969468

IUPAC4-(3-amino-3-oxoprop-1-ynyl)-3-nitrobenzenesulfonyl chloride
SMILESNC(=O)C#Cc1ccc(S(=O)(=O)Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C9H5ClN2O5S/c10-18(16,17)7-3-1-6(2-4-9(11)13)8(5-7)12(14)15/h1,3,5H,(H2,11,13)
InChIKeyDSSFTIZBYMKXND-UHFFFAOYSA-N
MW288.67 g/mol
LogP0.36
Rot. Bonds2

About 4-(3-amino-3-oxoprop-1-ynyl)-3-nitrobenzenesulfonyl chloride

4-(3-amino-3-oxoprop-1-ynyl)-3-nitrobenzenesulfonyl chloride (PubChem CID 172969468) has the molecular formula C9H5ClN2O5S and a molecular weight of 288.67 g/mol. Its IUPAC name is 4-(3-amino-3-oxoprop-1-ynyl)-3-nitrobenzenesulfonyl chloride.

Molecular Properties

Compound Name4-(3-amino-3-oxoprop-1-ynyl)-3-nitrobenzenesulfonyl chloride
PubChem CID172969468
Molecular FormulaC9H5ClN2O5S
Molecular Weight288.67 g/mol
Exact Mass287.96
IUPAC Name4-(3-amino-3-oxoprop-1-ynyl)-3-nitrobenzenesulfonyl chloride
SMILESNC(=O)C#Cc1ccc(S(=O)(=O)Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C9H5ClN2O5S/c10-18(16,17)7-3-1-6(2-4-9(11)13)8(5-7)12(14)15/h1,3,5H,(H2,11,13)
InChIKeyDSSFTIZBYMKXND-UHFFFAOYSA-N
XLogP0.36
TPSA120.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.67
LogP ≤ 50.36
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-(2-ethoxyethynyl)-3-nitrobenzenesulfonyl chloride
CID 172969464
4-(4-cyanobut-1-ynyl)-3-nitrobenzenesulfonyl chloride
CID 172969477
4-hydroxy-3-nitrobenzenesulfonyl chloride
CID 3670479
3-nitro-4-(trifluoromethoxy)benzenesulfonyl chloride
CID 88545036
4-ethoxy-3-nitrobenzenesulfonyl chloride
CID 21412386
potassium;4-chloro-3-nitrobenzenesulfonate;4-chloro-3-nitrobenzenesulfonyl chloride
CID 159793173
4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-3-nitrobenzenesulfonyl chloride
CID 125453006
(5-chlorosulfonyl-2-nitrophenyl)-trifluoroboranuide
CID 166000870
4-methylsulfonyl-2-nitrobenzamide
CID 66667626
3,4-dibromo-5-nitrobenzenesulfonyl chloride
CID 172969305
4-methyl-3-nitro-5-[(E)-pent-3-en-1-ynyl]benzenesulfonyl chloride
CID 172969718
3-chloro-4-cyano-5-nitrobenzenesulfonyl chloride
CID 131488589

Frequently Asked Questions

What is the IUPAC name of 4-(3-amino-3-oxoprop-1-ynyl)-3-nitrobenzenesulfonyl chloride?
The IUPAC name of 4-(3-amino-3-oxoprop-1-ynyl)-3-nitrobenzenesulfonyl chloride (CID 172969468) is 4-(3-amino-3-oxoprop-1-ynyl)-3-nitrobenzenesulfonyl chloride.
What is the SMILES notation for 4-(3-amino-3-oxoprop-1-ynyl)-3-nitrobenzenesulfonyl chloride?
The canonical SMILES for 4-(3-amino-3-oxoprop-1-ynyl)-3-nitrobenzenesulfonyl chloride is NC(=O)C#Cc1ccc(S(=O)(=O)Cl)cc1[N+](=O)[O-].
What is the InChIKey of 4-(3-amino-3-oxoprop-1-ynyl)-3-nitrobenzenesulfonyl chloride?
The InChIKey is DSSFTIZBYMKXND-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClN2O5S/c10-18(16,17)7-3-1-6(2-4-9(11)13)8(5-7)12(14)15/h1,3,5H,(H2,11,13).
What are the key properties of 4-(3-amino-3-oxoprop-1-ynyl)-3-nitrobenzenesulfonyl chloride?
4-(3-amino-3-oxoprop-1-ynyl)-3-nitrobenzenesulfonyl chloride has a molecular weight of 288.67 g/mol, XLogP of 0.36, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-amino-3-oxoprop-1-ynyl)-3-nitrobenzenesulfonyl chloride is sourced from PubChem (CID 172969468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).