4-(2-ethoxyethynyl)-3-nitrobenzenesulfonyl chloride

C10H8ClNO5S — CID 172969464

IUPAC4-(2-ethoxyethynyl)-3-nitrobenzenesulfonyl chloride
SMILESCCOC#Cc1ccc(S(=O)(=O)Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C10H8ClNO5S/c1-2-17-6-5-8-3-4-9(18(11,15)16)7-10(8)12(13)14/h3-4,7H,2H2,1H3
InChIKeyBEEKWAXYOSYZIA-UHFFFAOYSA-N
MW289.70 g/mol
LogP1.87
Rot. Bonds3

About 4-(2-ethoxyethynyl)-3-nitrobenzenesulfonyl chloride

4-(2-ethoxyethynyl)-3-nitrobenzenesulfonyl chloride (PubChem CID 172969464) has the molecular formula C10H8ClNO5S and a molecular weight of 289.70 g/mol. Its IUPAC name is 4-(2-ethoxyethynyl)-3-nitrobenzenesulfonyl chloride.

Molecular Properties

Compound Name4-(2-ethoxyethynyl)-3-nitrobenzenesulfonyl chloride
PubChem CID172969464
Molecular FormulaC10H8ClNO5S
Molecular Weight289.70 g/mol
Exact Mass288.98
IUPAC Name4-(2-ethoxyethynyl)-3-nitrobenzenesulfonyl chloride
SMILESCCOC#Cc1ccc(S(=O)(=O)Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C10H8ClNO5S/c1-2-17-6-5-8-3-4-9(18(11,15)16)7-10(8)12(13)14/h3-4,7H,2H2,1H3
InChIKeyBEEKWAXYOSYZIA-UHFFFAOYSA-N
XLogP1.87
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.70
LogP ≤ 51.87
H-Bond Donors ≤ 50
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-ethoxy-3-nitrobenzenesulfonyl chloride
CID 21412386
4-(3-amino-3-oxoprop-1-ynyl)-3-nitrobenzenesulfonyl chloride
CID 172969468
4-(4-cyanobut-1-ynyl)-3-nitrobenzenesulfonyl chloride
CID 172969477
4-hydroxy-3-nitrobenzenesulfonyl chloride
CID 3670479
3-but-1-ynyl-4-methyl-5-nitrobenzenesulfonyl chloride
CID 172969244
3-ethyl-4-methyl-5-nitrobenzenesulfonyl chloride
CID 172969391
4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-3-nitrobenzenesulfonyl chloride
CID 125453006
4-hexadecylsulfanyl-3-nitrobenzenesulfonyl chloride
CID 172969540
3-nitro-4-(octadecylamino)benzenesulfonyl chloride
CID 4155410
4-(4-methylsulfonyl-2-nitrophenyl)but-3-ynenitrile
CID 170475739
4-ethyl-3-iodo-5-nitrobenzenesulfonyl chloride
CID 172969659
4-cyano-3-ethoxybenzenesulfonyl chloride
CID 55280879

Frequently Asked Questions

What is the IUPAC name of 4-(2-ethoxyethynyl)-3-nitrobenzenesulfonyl chloride?
The IUPAC name of 4-(2-ethoxyethynyl)-3-nitrobenzenesulfonyl chloride (CID 172969464) is 4-(2-ethoxyethynyl)-3-nitrobenzenesulfonyl chloride.
What is the SMILES notation for 4-(2-ethoxyethynyl)-3-nitrobenzenesulfonyl chloride?
The canonical SMILES for 4-(2-ethoxyethynyl)-3-nitrobenzenesulfonyl chloride is CCOC#Cc1ccc(S(=O)(=O)Cl)cc1[N+](=O)[O-].
What is the InChIKey of 4-(2-ethoxyethynyl)-3-nitrobenzenesulfonyl chloride?
The InChIKey is BEEKWAXYOSYZIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClNO5S/c1-2-17-6-5-8-3-4-9(18(11,15)16)7-10(8)12(13)14/h3-4,7H,2H2,1H3.
What are the key properties of 4-(2-ethoxyethynyl)-3-nitrobenzenesulfonyl chloride?
4-(2-ethoxyethynyl)-3-nitrobenzenesulfonyl chloride has a molecular weight of 289.70 g/mol, XLogP of 1.87, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethoxyethynyl)-3-nitrobenzenesulfonyl chloride is sourced from PubChem (CID 172969464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).