2-(2-naphthalen-1-ylethoxy)-4-nitrobenzenesulfonyl chloride

C18H14ClNO5S — CID 22503982

IUPAC2-(2-naphthalen-1-ylethoxy)-4-nitrobenzenesulfonyl chloride
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)Cl)c(OCCc2cccc3ccccc23)c1
InChIInChI=1S/C18H14ClNO5S/c19-26(23,24)18-9-8-15(20(21)22)12-17(18)25-11-10-14-6-3-5-13-4-1-2-7-16(13)14/h1-9,12H,10-11H2
InChIKeyFGDZPBBRNGFYDH-UHFFFAOYSA-N
MW391.83 g/mol
LogP4.30
Rot. Bonds6

About 2-(2-naphthalen-1-ylethoxy)-4-nitrobenzenesulfonyl chloride

2-(2-naphthalen-1-ylethoxy)-4-nitrobenzenesulfonyl chloride (PubChem CID 22503982) has the molecular formula C18H14ClNO5S and a molecular weight of 391.83 g/mol. Its IUPAC name is 2-(2-naphthalen-1-ylethoxy)-4-nitrobenzenesulfonyl chloride.

Molecular Properties

Compound Name2-(2-naphthalen-1-ylethoxy)-4-nitrobenzenesulfonyl chloride
PubChem CID22503982
Molecular FormulaC18H14ClNO5S
Molecular Weight391.83 g/mol
Exact Mass391.03
IUPAC Name2-(2-naphthalen-1-ylethoxy)-4-nitrobenzenesulfonyl chloride
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)Cl)c(OCCc2cccc3ccccc23)c1
InChIInChI=1S/C18H14ClNO5S/c19-26(23,24)18-9-8-15(20(21)22)12-17(18)25-11-10-14-6-3-5-13-4-1-2-7-16(13)14/h1-9,12H,10-11H2
InChIKeyFGDZPBBRNGFYDH-UHFFFAOYSA-N
XLogP4.30
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.83
LogP ≤ 54.30
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

2-[2-[2-[2-(2-chlorosulfonyl-5-nitrophenoxy)ethoxy]ethoxy]ethoxy]-4-nitrobenzenesulfonyl chloride
CID 14341571
2-ethyl-4-nitrobenzenesulfonyl chloride
CID 87194881
2-(4-methylpentoxy)-5-nitrobenzenesulfonyl chloride
CID 83156711
2-[4-(methylamino)-4-oxobutoxy]-5-nitrobenzenesulfonyl chloride
CID 82912140
[2-[2-(4-nitrophenyl)ethoxy]phenyl]methanol
CID 43520060
2-[[(2-naphthalen-1-ylacetyl)amino]methyl]-4-nitrophenolate
CID 8699845
N-methyl-1-[5-nitro-2-(2-phenylethoxy)phenyl]methanamine
CID 43472675
5-nitro-2-phenylbenzenesulfonyl chloride
CID 87546258
2-methoxy-3-(3-methylbutoxy)-5-nitrobenzenesulfonyl chloride
CID 43247093
1-(bromomethyl)-3-nitronaphthalene
CID 12749181
2-[2-(2-nitrophenyl)ethyl]benzenesulfonyl chloride
CID 107334851
2-(dichloromethyl)-4-nitrobenzenesulfonyl chloride
CID 150269142

Frequently Asked Questions

What is the IUPAC name of 2-(2-naphthalen-1-ylethoxy)-4-nitrobenzenesulfonyl chloride?
The IUPAC name of 2-(2-naphthalen-1-ylethoxy)-4-nitrobenzenesulfonyl chloride (CID 22503982) is 2-(2-naphthalen-1-ylethoxy)-4-nitrobenzenesulfonyl chloride.
What is the SMILES notation for 2-(2-naphthalen-1-ylethoxy)-4-nitrobenzenesulfonyl chloride?
The canonical SMILES for 2-(2-naphthalen-1-ylethoxy)-4-nitrobenzenesulfonyl chloride is O=[N+]([O-])c1ccc(S(=O)(=O)Cl)c(OCCc2cccc3ccccc23)c1.
What is the InChIKey of 2-(2-naphthalen-1-ylethoxy)-4-nitrobenzenesulfonyl chloride?
The InChIKey is FGDZPBBRNGFYDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClNO5S/c19-26(23,24)18-9-8-15(20(21)22)12-17(18)25-11-10-14-6-3-5-13-4-1-2-7-16(13)14/h1-9,12H,10-11H2.
What are the key properties of 2-(2-naphthalen-1-ylethoxy)-4-nitrobenzenesulfonyl chloride?
2-(2-naphthalen-1-ylethoxy)-4-nitrobenzenesulfonyl chloride has a molecular weight of 391.83 g/mol, XLogP of 4.30, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-naphthalen-1-ylethoxy)-4-nitrobenzenesulfonyl chloride is sourced from PubChem (CID 22503982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).