[3-(4-bromophenyl)-1,2-thiazol-4-yl] ethanesulfonate

C11H10BrNO3S2 — CID 174994146

IUPAC[3-(4-bromophenyl)-1,2-thiazol-4-yl] ethanesulfonate
SMILESCCS(=O)(=O)Oc1csnc1-c1ccc(Br)cc1
InChIInChI=1S/C11H10BrNO3S2/c1-2-18(14,15)16-10-7-17-13-11(10)8-3-5-9(12)6-4-8/h3-7H,2H2,1H3
InChIKeyUDKDIFWFYWHVOG-UHFFFAOYSA-N
MW348.24 g/mol
LogP3.30
Rot. Bonds4

About [3-(4-bromophenyl)-1,2-thiazol-4-yl] ethanesulfonate

[3-(4-bromophenyl)-1,2-thiazol-4-yl] ethanesulfonate (PubChem CID 174994146) has the molecular formula C11H10BrNO3S2 and a molecular weight of 348.24 g/mol. Its IUPAC name is [3-(4-bromophenyl)-1,2-thiazol-4-yl] ethanesulfonate.

Molecular Properties

Compound Name[3-(4-bromophenyl)-1,2-thiazol-4-yl] ethanesulfonate
PubChem CID174994146
Molecular FormulaC11H10BrNO3S2
Molecular Weight348.24 g/mol
Exact Mass346.93
IUPAC Name[3-(4-bromophenyl)-1,2-thiazol-4-yl] ethanesulfonate
SMILESCCS(=O)(=O)Oc1csnc1-c1ccc(Br)cc1
InChIInChI=1S/C11H10BrNO3S2/c1-2-18(14,15)16-10-7-17-13-11(10)8-3-5-9(12)6-4-8/h3-7H,2H2,1H3
InChIKeyUDKDIFWFYWHVOG-UHFFFAOYSA-N
XLogP3.30
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.24
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(4-bromophenyl)-1,2-thiazol-4-yl] ethanesulfonate?
The IUPAC name of [3-(4-bromophenyl)-1,2-thiazol-4-yl] ethanesulfonate (CID 174994146) is [3-(4-bromophenyl)-1,2-thiazol-4-yl] ethanesulfonate.
What is the SMILES notation for [3-(4-bromophenyl)-1,2-thiazol-4-yl] ethanesulfonate?
The canonical SMILES for [3-(4-bromophenyl)-1,2-thiazol-4-yl] ethanesulfonate is CCS(=O)(=O)Oc1csnc1-c1ccc(Br)cc1.
What is the InChIKey of [3-(4-bromophenyl)-1,2-thiazol-4-yl] ethanesulfonate?
The InChIKey is UDKDIFWFYWHVOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrNO3S2/c1-2-18(14,15)16-10-7-17-13-11(10)8-3-5-9(12)6-4-8/h3-7H,2H2,1H3.
What are the key properties of [3-(4-bromophenyl)-1,2-thiazol-4-yl] ethanesulfonate?
[3-(4-bromophenyl)-1,2-thiazol-4-yl] ethanesulfonate has a molecular weight of 348.24 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-bromophenyl)-1,2-thiazol-4-yl] ethanesulfonate is sourced from PubChem (CID 174994146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).