naphthalen-1-yl 2-bromo-4,5-dichlorobenzenesulfonate

C16H9BrCl2O3S — CID 146147489

IUPACnaphthalen-1-yl 2-bromo-4,5-dichlorobenzenesulfonate
SMILESO=S(=O)(Oc1cccc2ccccc12)c1cc(Cl)c(Cl)cc1Br
InChIInChI=1S/C16H9BrCl2O3S/c17-12-8-13(18)14(19)9-16(12)23(20,21)22-15-7-3-5-10-4-1-2-6-11(10)15/h1-9H
InChIKeyAAJQDQJKGMIZGL-UHFFFAOYSA-N
MW432.12 g/mol
LogP5.68
Rot. Bonds3

About naphthalen-1-yl 2-bromo-4,5-dichlorobenzenesulfonate

naphthalen-1-yl 2-bromo-4,5-dichlorobenzenesulfonate (PubChem CID 146147489) has the molecular formula C16H9BrCl2O3S and a molecular weight of 432.12 g/mol. Its IUPAC name is naphthalen-1-yl 2-bromo-4,5-dichlorobenzenesulfonate.

Molecular Properties

Compound Namenaphthalen-1-yl 2-bromo-4,5-dichlorobenzenesulfonate
PubChem CID146147489
Molecular FormulaC16H9BrCl2O3S
Molecular Weight432.12 g/mol
Exact Mass429.88
IUPAC Namenaphthalen-1-yl 2-bromo-4,5-dichlorobenzenesulfonate
SMILESO=S(=O)(Oc1cccc2ccccc12)c1cc(Cl)c(Cl)cc1Br
InChIInChI=1S/C16H9BrCl2O3S/c17-12-8-13(18)14(19)9-16(12)23(20,21)22-15-7-3-5-10-4-1-2-6-11(10)15/h1-9H
InChIKeyAAJQDQJKGMIZGL-UHFFFAOYSA-N
XLogP5.68
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.12
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

1-fluorosulfonyloxynaphthalene
CID 14897549
anthracen-1-yl anthracene-1-sulfonate
CID 174423512
naphthalen-1-yl 4-ethoxy-2,5-dimethylbenzenesulfonate
CID 139016113
naphthalen-1-yl sulfamate
CID 25056076
naphthalen-1-yl 5-bromo-2-chlorobenzoate
CID 2370407
2-bromo-4,5-dichloro-N-(2-methoxyphenyl)benzenesulfonamide
CID 50876952
naphthalen-1-yl 1,3-dioxoisoindole-5-sulfonate
CID 100820416
(3-methyl-4-propan-2-ylphenyl) 2-bromo-4,5-dichlorobenzenesulfonate
CID 146147494
naphthalen-1-yl 4-fluoro-3-nitrobenzenesulfonate
CID 100820707
(2,3-dimethylphenyl) 2-bromo-4,5-dimethoxybenzenesulfonate
CID 46823320
2-bromo-4-naphthalen-1-yloxybenzoic acid
CID 107282441
(2-chloro-5-methylphenyl) 2-bromo-4,5-dimethoxybenzenesulfonate
CID 27664128

Frequently Asked Questions

What is the IUPAC name of naphthalen-1-yl 2-bromo-4,5-dichlorobenzenesulfonate?
The IUPAC name of naphthalen-1-yl 2-bromo-4,5-dichlorobenzenesulfonate (CID 146147489) is naphthalen-1-yl 2-bromo-4,5-dichlorobenzenesulfonate.
What is the SMILES notation for naphthalen-1-yl 2-bromo-4,5-dichlorobenzenesulfonate?
The canonical SMILES for naphthalen-1-yl 2-bromo-4,5-dichlorobenzenesulfonate is O=S(=O)(Oc1cccc2ccccc12)c1cc(Cl)c(Cl)cc1Br.
What is the InChIKey of naphthalen-1-yl 2-bromo-4,5-dichlorobenzenesulfonate?
The InChIKey is AAJQDQJKGMIZGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9BrCl2O3S/c17-12-8-13(18)14(19)9-16(12)23(20,21)22-15-7-3-5-10-4-1-2-6-11(10)15/h1-9H.
What are the key properties of naphthalen-1-yl 2-bromo-4,5-dichlorobenzenesulfonate?
naphthalen-1-yl 2-bromo-4,5-dichlorobenzenesulfonate has a molecular weight of 432.12 g/mol, XLogP of 5.68, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-1-yl 2-bromo-4,5-dichlorobenzenesulfonate is sourced from PubChem (CID 146147489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).