3-(2-cyclopropylethynyl)-5-nitrobenzenesulfonyl chloride

C11H8ClNO4S — CID 172969247

IUPAC3-(2-cyclopropylethynyl)-5-nitrobenzenesulfonyl chloride
SMILESO=[N+]([O-])c1cc(C#CC2CC2)cc(S(=O)(=O)Cl)c1
InChIInChI=1S/C11H8ClNO4S/c12-18(16,17)11-6-9(4-3-8-1-2-8)5-10(7-11)13(14)15/h5-8H,1-2H2
InChIKeyPGEWQNXFTGJIGN-UHFFFAOYSA-N
MW285.71 g/mol
LogP2.28
Rot. Bonds2

About 3-(2-cyclopropylethynyl)-5-nitrobenzenesulfonyl chloride

3-(2-cyclopropylethynyl)-5-nitrobenzenesulfonyl chloride (PubChem CID 172969247) has the molecular formula C11H8ClNO4S and a molecular weight of 285.71 g/mol. Its IUPAC name is 3-(2-cyclopropylethynyl)-5-nitrobenzenesulfonyl chloride.

Molecular Properties

Compound Name3-(2-cyclopropylethynyl)-5-nitrobenzenesulfonyl chloride
PubChem CID172969247
Molecular FormulaC11H8ClNO4S
Molecular Weight285.71 g/mol
Exact Mass284.99
IUPAC Name3-(2-cyclopropylethynyl)-5-nitrobenzenesulfonyl chloride
SMILESO=[N+]([O-])c1cc(C#CC2CC2)cc(S(=O)(=O)Cl)c1
InChIInChI=1S/C11H8ClNO4S/c12-18(16,17)11-6-9(4-3-8-1-2-8)5-10(7-11)13(14)15/h5-8H,1-2H2
InChIKeyPGEWQNXFTGJIGN-UHFFFAOYSA-N
XLogP2.28
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.71
LogP ≤ 52.28
H-Bond Donors ≤ 50
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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Related Compounds

5-nitrobenzene-1,3-disulfonyl chloride;toluene
CID 172969890
3-nitro-5-propan-2-yloxybenzenesulfonyl chloride
CID 80743116
3-ethynyl-5-nitrobenzenesulfonamide
CID 139535214
methyl 3-chlorosulfonyl-5-nitrobenzoate
CID 43436723
2-(3-chlorosulfonyl-5-nitrophenyl)sulfonylethyl hydrogen sulfate
CID 172969456
1,3-dinitro-5-(2-phenylethynyl)benzene
CID 126627911
4-[bis(cyclopropylmethyl)amino]-3,5-dinitrobenzenesulfonyl chloride
CID 172969557
2-methoxyethyl 3-chlorosulfonyl-5-nitrobenzoate
CID 65373531
3-iodo-2-methyl-5-nitrobenzenesulfonyl chloride
CID 172969412
3,5-dinitrobenzonitrile
CID 20062
3-methyl-5-nitrobenzenesulfonyl fluoride
CID 165453288
2-(aminomethyl)-6-cyano-4-nitrobenzenesulfonyl chloride
CID 131301436

Frequently Asked Questions

What is the IUPAC name of 3-(2-cyclopropylethynyl)-5-nitrobenzenesulfonyl chloride?
The IUPAC name of 3-(2-cyclopropylethynyl)-5-nitrobenzenesulfonyl chloride (CID 172969247) is 3-(2-cyclopropylethynyl)-5-nitrobenzenesulfonyl chloride.
What is the SMILES notation for 3-(2-cyclopropylethynyl)-5-nitrobenzenesulfonyl chloride?
The canonical SMILES for 3-(2-cyclopropylethynyl)-5-nitrobenzenesulfonyl chloride is O=[N+]([O-])c1cc(C#CC2CC2)cc(S(=O)(=O)Cl)c1.
What is the InChIKey of 3-(2-cyclopropylethynyl)-5-nitrobenzenesulfonyl chloride?
The InChIKey is PGEWQNXFTGJIGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClNO4S/c12-18(16,17)11-6-9(4-3-8-1-2-8)5-10(7-11)13(14)15/h5-8H,1-2H2.
What are the key properties of 3-(2-cyclopropylethynyl)-5-nitrobenzenesulfonyl chloride?
3-(2-cyclopropylethynyl)-5-nitrobenzenesulfonyl chloride has a molecular weight of 285.71 g/mol, XLogP of 2.28, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyclopropylethynyl)-5-nitrobenzenesulfonyl chloride is sourced from PubChem (CID 172969247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).