2-bromoethyl 4-methylbenzenesulfonate

C9H11BrO3S — CID 3249363

IUPAC2-bromoethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCBr)cc1
InChIInChI=1S/C9H11BrO3S/c1-8-2-4-9(5-3-8)14(11,12)13-7-6-10/h2-5H,6-7H2,1H3
InChIKeyLTMNMMFAYJZNTC-UHFFFAOYSA-N
MW279.16 g/mol
LogP2.10
Rot. Bonds4

About 2-bromoethyl 4-methylbenzenesulfonate

2-bromoethyl 4-methylbenzenesulfonate (PubChem CID 3249363) has the molecular formula C9H11BrO3S and a molecular weight of 279.16 g/mol. Its IUPAC name is 2-bromoethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-bromoethyl 4-methylbenzenesulfonate
PubChem CID3249363
Molecular FormulaC9H11BrO3S
Molecular Weight279.16 g/mol
Exact Mass277.96
IUPAC Name2-bromoethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCBr)cc1
InChIInChI=1S/C9H11BrO3S/c1-8-2-4-9(5-3-8)14(11,12)13-7-6-10/h2-5H,6-7H2,1H3
InChIKeyLTMNMMFAYJZNTC-UHFFFAOYSA-N
XLogP2.10
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.16
LogP ≤ 52.10
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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Frequently Asked Questions

What is the IUPAC name of 2-bromoethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-bromoethyl 4-methylbenzenesulfonate (CID 3249363) is 2-bromoethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-bromoethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-bromoethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCBr)cc1.
What is the InChIKey of 2-bromoethyl 4-methylbenzenesulfonate?
The InChIKey is LTMNMMFAYJZNTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrO3S/c1-8-2-4-9(5-3-8)14(11,12)13-7-6-10/h2-5H,6-7H2,1H3.
What are the key properties of 2-bromoethyl 4-methylbenzenesulfonate?
2-bromoethyl 4-methylbenzenesulfonate has a molecular weight of 279.16 g/mol, XLogP of 2.10, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromoethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 3249363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).