2-bromoethyl benzenesulfonate

C8H9BrO3S — CID 3253796

IUPAC2-bromoethyl benzenesulfonate
SMILESO=S(=O)(OCCBr)c1ccccc1
InChIInChI=1S/C8H9BrO3S/c9-6-7-12-13(10,11)8-4-2-1-3-5-8/h1-5H,6-7H2
InChIKeyCBSIEJGODQIOKA-UHFFFAOYSA-N
MW265.13 g/mol
LogP1.79
Rot. Bonds4

About 2-bromoethyl benzenesulfonate

2-bromoethyl benzenesulfonate (PubChem CID 3253796) has the molecular formula C8H9BrO3S and a molecular weight of 265.13 g/mol. Its IUPAC name is 2-bromoethyl benzenesulfonate.

Molecular Properties

Compound Name2-bromoethyl benzenesulfonate
PubChem CID3253796
Molecular FormulaC8H9BrO3S
Molecular Weight265.13 g/mol
Exact Mass263.95
IUPAC Name2-bromoethyl benzenesulfonate
SMILESO=S(=O)(OCCBr)c1ccccc1
InChIInChI=1S/C8H9BrO3S/c9-6-7-12-13(10,11)8-4-2-1-3-5-8/h1-5H,6-7H2
InChIKeyCBSIEJGODQIOKA-UHFFFAOYSA-N
XLogP1.79
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.13
LogP ≤ 51.79
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

CID 172684660
CID 172684660
2-bromoethyl 4-chlorobenzenesulfonate
CID 23272216
Hydroxymethyl benzenesulfonate--aluminium (1/1)
CID 57354388
6-hydroxyhexyl benzenesulfonate
CID 139815295
CID 161209831
CID 161209831
CID 157196428
CID 157196428
CID 159146829
CID 159146829
2-propan-2-yloxyethyl benzenesulfonate
CID 141202169
CID 172858891
CID 172858891
hexadecyl benzenesulfonate
CID 5238354
azane;tetradecyl benzenesulfonate
CID 87099151
lithium;dodecyl benzenesulfonate;hydride
CID 173012007

Frequently Asked Questions

What is the IUPAC name of 2-bromoethyl benzenesulfonate?
The IUPAC name of 2-bromoethyl benzenesulfonate (CID 3253796) is 2-bromoethyl benzenesulfonate.
What is the SMILES notation for 2-bromoethyl benzenesulfonate?
The canonical SMILES for 2-bromoethyl benzenesulfonate is O=S(=O)(OCCBr)c1ccccc1.
What is the InChIKey of 2-bromoethyl benzenesulfonate?
The InChIKey is CBSIEJGODQIOKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrO3S/c9-6-7-12-13(10,11)8-4-2-1-3-5-8/h1-5H,6-7H2.
What are the key properties of 2-bromoethyl benzenesulfonate?
2-bromoethyl benzenesulfonate has a molecular weight of 265.13 g/mol, XLogP of 1.79, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromoethyl benzenesulfonate is sourced from PubChem (CID 3253796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).