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

C13H16ClNO5S — CID 98468392

IUPAC4-(2-cyclopentylethoxy)-3-nitrobenzenesulfonyl chloride
SMILESO=[N+]([O-])c1cc(S(=O)(=O)Cl)ccc1OCCC1CCCC1
InChIInChI=1S/C13H16ClNO5S/c14-21(18,19)11-5-6-13(12(9-11)15(16)17)20-8-7-10-3-1-2-4-10/h5-6,9-10H,1-4,7-8H2
InChIKeyYBNGFEFETHILKD-UHFFFAOYSA-N
MW333.79 g/mol
LogP3.48
Rot. Bonds6

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

4-(2-cyclopentylethoxy)-3-nitrobenzenesulfonyl chloride (PubChem CID 98468392) has the molecular formula C13H16ClNO5S and a molecular weight of 333.79 g/mol. Its IUPAC name is 4-(2-cyclopentylethoxy)-3-nitrobenzenesulfonyl chloride.

Molecular Properties

Compound Name4-(2-cyclopentylethoxy)-3-nitrobenzenesulfonyl chloride
PubChem CID98468392
Molecular FormulaC13H16ClNO5S
Molecular Weight333.79 g/mol
Exact Mass333.04
IUPAC Name4-(2-cyclopentylethoxy)-3-nitrobenzenesulfonyl chloride
SMILESO=[N+]([O-])c1cc(S(=O)(=O)Cl)ccc1OCCC1CCCC1
InChIInChI=1S/C13H16ClNO5S/c14-21(18,19)11-5-6-13(12(9-11)15(16)17)20-8-7-10-3-1-2-4-10/h5-6,9-10H,1-4,7-8H2
InChIKeyYBNGFEFETHILKD-UHFFFAOYSA-N
XLogP3.48
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.79
LogP ≤ 53.48
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'}

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Related Compounds

4-ethoxy-3-nitrobenzenesulfonyl chloride
CID 21412386
3-nitro-4-(trifluoromethoxy)benzenesulfonyl chloride
CID 88545036
6-(2-cyclobutylethoxy)pyridine-3-sulfonyl chloride
CID 114157245
5-[[4-(2-cyclohexylethoxy)-3-nitrophenyl]methylidene]-1,3-diazinane-2,4,6-trione;ethane
CID 145432901
4-[4-(cyclohexylmethoxy)-3-nitrophenyl]sulfonylmorpholine
CID 7229733
4-[2-(4,5-dichloro-2-nitrophenoxy)ethyl]piperidine
CID 107499870
5-(2-cyclobutylethoxy)-2-fluoro-4-nitrobenzoic acid
CID 106200396
4-(2-aminoethoxy)-3-nitrobenzenesulfonamide
CID 62347424
1-[4-[2-(2-chlorophenoxy)ethoxy]-3-nitrophenyl]sulfonylpyrrolidine
CID 3412411
(2S)-2-[2-(4-methyl-2-nitrophenoxy)ethyl]piperidine
CID 86321509
3-[2-(5-chloro-2-nitrophenoxy)ethyl]piperidine
CID 62357045
3-nitro-4-(piperidin-4-ylmethoxy)benzenesulfonamide
CID 62349516

Frequently Asked Questions

What is the IUPAC name of 4-(2-cyclopentylethoxy)-3-nitrobenzenesulfonyl chloride?
The IUPAC name of 4-(2-cyclopentylethoxy)-3-nitrobenzenesulfonyl chloride (CID 98468392) is 4-(2-cyclopentylethoxy)-3-nitrobenzenesulfonyl chloride.
What is the SMILES notation for 4-(2-cyclopentylethoxy)-3-nitrobenzenesulfonyl chloride?
The canonical SMILES for 4-(2-cyclopentylethoxy)-3-nitrobenzenesulfonyl chloride is O=[N+]([O-])c1cc(S(=O)(=O)Cl)ccc1OCCC1CCCC1.
What is the InChIKey of 4-(2-cyclopentylethoxy)-3-nitrobenzenesulfonyl chloride?
The InChIKey is YBNGFEFETHILKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO5S/c14-21(18,19)11-5-6-13(12(9-11)15(16)17)20-8-7-10-3-1-2-4-10/h5-6,9-10H,1-4,7-8H2.
What are the key properties of 4-(2-cyclopentylethoxy)-3-nitrobenzenesulfonyl chloride?
4-(2-cyclopentylethoxy)-3-nitrobenzenesulfonyl chloride has a molecular weight of 333.79 g/mol, XLogP of 3.48, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyclopentylethoxy)-3-nitrobenzenesulfonyl chloride is sourced from PubChem (CID 98468392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).