5-bromo-2-ethoxy-3-methylbenzenesulfonyl chloride

C9H10BrClO3S — CID 63216576

IUPAC5-bromo-2-ethoxy-3-methylbenzenesulfonyl chloride
SMILESCCOc1c(C)cc(Br)cc1S(=O)(=O)Cl
InChIInChI=1S/C9H10BrClO3S/c1-3-14-9-6(2)4-7(10)5-8(9)15(11,12)13/h4-5H,3H2,1-2H3
InChIKeyWZTAVMQAZNYDNQ-UHFFFAOYSA-N
MW313.60 g/mol
LogP3.08
Rot. Bonds3

About 5-bromo-2-ethoxy-3-methylbenzenesulfonyl chloride

5-bromo-2-ethoxy-3-methylbenzenesulfonyl chloride (PubChem CID 63216576) has the molecular formula C9H10BrClO3S and a molecular weight of 313.60 g/mol. Its IUPAC name is 5-bromo-2-ethoxy-3-methylbenzenesulfonyl chloride.

Molecular Properties

Compound Name5-bromo-2-ethoxy-3-methylbenzenesulfonyl chloride
PubChem CID63216576
Molecular FormulaC9H10BrClO3S
Molecular Weight313.60 g/mol
Exact Mass311.92
IUPAC Name5-bromo-2-ethoxy-3-methylbenzenesulfonyl chloride
SMILESCCOc1c(C)cc(Br)cc1S(=O)(=O)Cl
InChIInChI=1S/C9H10BrClO3S/c1-3-14-9-6(2)4-7(10)5-8(9)15(11,12)13/h4-5H,3H2,1-2H3
InChIKeyWZTAVMQAZNYDNQ-UHFFFAOYSA-N
XLogP3.08
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.60
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-3-methyl-2-octoxybenzenesulfonyl chloride
CID 63495664
2-(3-amino-3-oxopropoxy)-5-bromo-3-methylbenzenesulfonyl chloride
CID 82921454
5-bromo-3-methyl-2-[2-[methyl(propan-2-yl)amino]-2-oxoethoxy]benzenesulfonyl chloride
CID 82911745
5-bromo-3-methyl-2-[(3-methylphenyl)methoxy]benzenesulfonyl chloride
CID 63216758
5-bromo-3-methyl-2-(4-methylcyclohexyl)oxybenzenesulfonyl chloride
CID 64748486
5-bromo-2-[(3-fluorophenyl)methoxy]-3-methylbenzenesulfonyl chloride
CID 63216968
5-bromo-3-methyl-2-(oxolan-2-ylmethoxy)benzenesulfonyl chloride
CID 63217137
5-bromo-3-methyl-2-(2-pyridin-2-ylethoxy)benzenesulfonyl chloride
CID 82911733
5-bromo-2-[2-(cyclopropylmethylamino)-2-oxoethoxy]-3-methylbenzenesulfonyl chloride
CID 82911753
5-bromo-3-methyl-2-[2-(1-methylimidazol-2-yl)ethoxy]benzenesulfonyl chloride
CID 114527410
5-bromo-2-(2-ethylcyclohexyl)oxy-3-methylbenzenesulfonyl chloride
CID 63861766
3,5-dibromo-4-ethoxybenzenesulfonyl chloride
CID 43134474

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-ethoxy-3-methylbenzenesulfonyl chloride?
The IUPAC name of 5-bromo-2-ethoxy-3-methylbenzenesulfonyl chloride (CID 63216576) is 5-bromo-2-ethoxy-3-methylbenzenesulfonyl chloride.
What is the SMILES notation for 5-bromo-2-ethoxy-3-methylbenzenesulfonyl chloride?
The canonical SMILES for 5-bromo-2-ethoxy-3-methylbenzenesulfonyl chloride is CCOc1c(C)cc(Br)cc1S(=O)(=O)Cl.
What is the InChIKey of 5-bromo-2-ethoxy-3-methylbenzenesulfonyl chloride?
The InChIKey is WZTAVMQAZNYDNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrClO3S/c1-3-14-9-6(2)4-7(10)5-8(9)15(11,12)13/h4-5H,3H2,1-2H3.
What are the key properties of 5-bromo-2-ethoxy-3-methylbenzenesulfonyl chloride?
5-bromo-2-ethoxy-3-methylbenzenesulfonyl chloride has a molecular weight of 313.60 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-ethoxy-3-methylbenzenesulfonyl chloride is sourced from PubChem (CID 63216576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).