(4-chlorophenyl) 4-(bromomethyl)-3-chlorobenzenesulfonate

C13H9BrCl2O3S — CID 135283922

IUPAC(4-chlorophenyl) 4-(bromomethyl)-3-chlorobenzenesulfonate
SMILESO=S(=O)(Oc1ccc(Cl)cc1)c1ccc(CBr)c(Cl)c1
InChIInChI=1S/C13H9BrCl2O3S/c14-8-9-1-6-12(7-13(9)16)20(17,18)19-11-4-2-10(15)3-5-11/h1-7H,8H2
InChIKeyJDIKAIHRIBEPAM-UHFFFAOYSA-N
MW396.09 g/mol
LogP4.66
Rot. Bonds4

About (4-chlorophenyl) 4-(bromomethyl)-3-chlorobenzenesulfonate

(4-chlorophenyl) 4-(bromomethyl)-3-chlorobenzenesulfonate (PubChem CID 135283922) has the molecular formula C13H9BrCl2O3S and a molecular weight of 396.09 g/mol. Its IUPAC name is (4-chlorophenyl) 4-(bromomethyl)-3-chlorobenzenesulfonate.

Molecular Properties

Compound Name(4-chlorophenyl) 4-(bromomethyl)-3-chlorobenzenesulfonate
PubChem CID135283922
Molecular FormulaC13H9BrCl2O3S
Molecular Weight396.09 g/mol
Exact Mass393.88
IUPAC Name(4-chlorophenyl) 4-(bromomethyl)-3-chlorobenzenesulfonate
SMILESO=S(=O)(Oc1ccc(Cl)cc1)c1ccc(CBr)c(Cl)c1
InChIInChI=1S/C13H9BrCl2O3S/c14-8-9-1-6-12(7-13(9)16)20(17,18)19-11-4-2-10(15)3-5-11/h1-7H,8H2
InChIKeyJDIKAIHRIBEPAM-UHFFFAOYSA-N
XLogP4.66
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.09
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-chlorophenyl) 3,4-diaminobenzenesulfonate
CID 23347917
bis(4-chlorophenyl) 9-(dimethylhydrazinylidene)fluorene-2,7-disulfonate
CID 71945455
(4-phenylmethoxyphenyl) 4-chlorobenzenesulfonate
CID 2799692
[4-(1,3-dithiolan-2-yl)phenyl] 4-chlorobenzenesulfonate
CID 5011862
bis(4-chlorophenyl) 4,5-dinitro-9-oxofluorene-2,7-disulfonate
CID 21239751
[4-bromo-3-(bromomethyl)phenyl] 4-methylbenzenesulfonate
CID 87366574
5,6,7,8-tetrahydronaphthalen-2-yl 4-chlorobenzenesulfonate
CID 110504269
(3,4-difluorophenyl) 3-chloro-4-(difluoromethoxy)benzenesulfonate
CID 55681662
bis(4-chlorophenyl) sulfate
CID 57162501
(4-benzoylphenyl) 4-chlorobenzenesulfonate
CID 7314216
(4-methoxyphenyl) 3-amino-4-chlorobenzenesulfonate
CID 54523118
(4-pyridin-2-yloxyphenyl) 3,4-dichlorobenzenesulfonate
CID 24656910

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl) 4-(bromomethyl)-3-chlorobenzenesulfonate?
The IUPAC name of (4-chlorophenyl) 4-(bromomethyl)-3-chlorobenzenesulfonate (CID 135283922) is (4-chlorophenyl) 4-(bromomethyl)-3-chlorobenzenesulfonate.
What is the SMILES notation for (4-chlorophenyl) 4-(bromomethyl)-3-chlorobenzenesulfonate?
The canonical SMILES for (4-chlorophenyl) 4-(bromomethyl)-3-chlorobenzenesulfonate is O=S(=O)(Oc1ccc(Cl)cc1)c1ccc(CBr)c(Cl)c1.
What is the InChIKey of (4-chlorophenyl) 4-(bromomethyl)-3-chlorobenzenesulfonate?
The InChIKey is JDIKAIHRIBEPAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrCl2O3S/c14-8-9-1-6-12(7-13(9)16)20(17,18)19-11-4-2-10(15)3-5-11/h1-7H,8H2.
What are the key properties of (4-chlorophenyl) 4-(bromomethyl)-3-chlorobenzenesulfonate?
(4-chlorophenyl) 4-(bromomethyl)-3-chlorobenzenesulfonate has a molecular weight of 396.09 g/mol, XLogP of 4.66, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl) 4-(bromomethyl)-3-chlorobenzenesulfonate is sourced from PubChem (CID 135283922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).