3-(bromomethyl)-4-chloro-2-methoxybenzenesulfonyl chloride

C8H7BrCl2O3S — CID 18782281

IUPAC3-(bromomethyl)-4-chloro-2-methoxybenzenesulfonyl chloride
SMILESCOc1c(S(=O)(=O)Cl)ccc(Cl)c1CBr
InChIInChI=1S/C8H7BrCl2O3S/c1-14-8-5(4-9)6(10)2-3-7(8)15(11,12)13/h2-3H,4H2,1H3
InChIKeyLAUZMYUKPNRIAQ-UHFFFAOYSA-N
MW334.02 g/mol
LogP3.17
Rot. Bonds3

About 3-(bromomethyl)-4-chloro-2-methoxybenzenesulfonyl chloride

3-(bromomethyl)-4-chloro-2-methoxybenzenesulfonyl chloride (PubChem CID 18782281) has the molecular formula C8H7BrCl2O3S and a molecular weight of 334.02 g/mol. Its IUPAC name is 3-(bromomethyl)-4-chloro-2-methoxybenzenesulfonyl chloride.

Molecular Properties

Compound Name3-(bromomethyl)-4-chloro-2-methoxybenzenesulfonyl chloride
PubChem CID18782281
Molecular FormulaC8H7BrCl2O3S
Molecular Weight334.02 g/mol
Exact Mass331.87
IUPAC Name3-(bromomethyl)-4-chloro-2-methoxybenzenesulfonyl chloride
SMILESCOc1c(S(=O)(=O)Cl)ccc(Cl)c1CBr
InChIInChI=1S/C8H7BrCl2O3S/c1-14-8-5(4-9)6(10)2-3-7(8)15(11,12)13/h2-3H,4H2,1H3
InChIKeyLAUZMYUKPNRIAQ-UHFFFAOYSA-N
XLogP3.17
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.02
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-4-chloro-2-methoxybenzenesulfonyl chloride?
The IUPAC name of 3-(bromomethyl)-4-chloro-2-methoxybenzenesulfonyl chloride (CID 18782281) is 3-(bromomethyl)-4-chloro-2-methoxybenzenesulfonyl chloride.
What is the SMILES notation for 3-(bromomethyl)-4-chloro-2-methoxybenzenesulfonyl chloride?
The canonical SMILES for 3-(bromomethyl)-4-chloro-2-methoxybenzenesulfonyl chloride is COc1c(S(=O)(=O)Cl)ccc(Cl)c1CBr.
What is the InChIKey of 3-(bromomethyl)-4-chloro-2-methoxybenzenesulfonyl chloride?
The InChIKey is LAUZMYUKPNRIAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrCl2O3S/c1-14-8-5(4-9)6(10)2-3-7(8)15(11,12)13/h2-3H,4H2,1H3.
What are the key properties of 3-(bromomethyl)-4-chloro-2-methoxybenzenesulfonyl chloride?
3-(bromomethyl)-4-chloro-2-methoxybenzenesulfonyl chloride has a molecular weight of 334.02 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-4-chloro-2-methoxybenzenesulfonyl chloride is sourced from PubChem (CID 18782281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).