(2-ethoxyphenyl) 5-bromo-2-fluorobenzenesulfonate

C14H12BrFO4S — CID 52821043

IUPAC(2-ethoxyphenyl) 5-bromo-2-fluorobenzenesulfonate
SMILESCCOc1ccccc1OS(=O)(=O)c1cc(Br)ccc1F
InChIInChI=1S/C14H12BrFO4S/c1-2-19-12-5-3-4-6-13(12)20-21(17,18)14-9-10(15)7-8-11(14)16/h3-9H,2H2,1H3
InChIKeyHVLUQHKWPSMELN-UHFFFAOYSA-N
MW375.22 g/mol
LogP3.75
Rot. Bonds5

About (2-ethoxyphenyl) 5-bromo-2-fluorobenzenesulfonate

(2-ethoxyphenyl) 5-bromo-2-fluorobenzenesulfonate (PubChem CID 52821043) has the molecular formula C14H12BrFO4S and a molecular weight of 375.22 g/mol. Its IUPAC name is (2-ethoxyphenyl) 5-bromo-2-fluorobenzenesulfonate.

Molecular Properties

Compound Name(2-ethoxyphenyl) 5-bromo-2-fluorobenzenesulfonate
PubChem CID52821043
Molecular FormulaC14H12BrFO4S
Molecular Weight375.22 g/mol
Exact Mass373.96
IUPAC Name(2-ethoxyphenyl) 5-bromo-2-fluorobenzenesulfonate
SMILESCCOc1ccccc1OS(=O)(=O)c1cc(Br)ccc1F
InChIInChI=1S/C14H12BrFO4S/c1-2-19-12-5-3-4-6-13(12)20-21(17,18)14-9-10(15)7-8-11(14)16/h3-9H,2H2,1H3
InChIKeyHVLUQHKWPSMELN-UHFFFAOYSA-N
XLogP3.75
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.22
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-ethoxyphenyl) 2-bromobenzenesulfonate
CID 26948942
(2-ethoxyphenyl) 2,5-dichlorobenzenesulfonate
CID 26948914
5-bromo-N-(2,4-difluorophenyl)-2-ethoxybenzenesulfonamide
CID 2488065
quinolin-8-yl 5-bromo-2-ethoxybenzenesulfonate
CID 26945835
(4-cyano-2-ethoxyphenyl) 2-fluorobenzenesulfonate
CID 51169722
(2-methoxyphenyl) 2-fluoro-5-methylbenzenesulfonate
CID 39617899
(2-methylquinolin-8-yl) 5-bromo-2-ethoxybenzenesulfonate
CID 91669650
5-bromo-N-[4-chloro-2-(2-fluorobenzoyl)phenyl]-2-ethoxybenzenesulfonamide
CID 2161250
2-[(2-ethoxyphenoxy)methyl]-1,4-difluorobenzene
CID 112842348
(4-methyl-2-nitrophenyl) 5-bromo-2-fluorobenzenesulfonate
CID 60609679
5-bromo-2-ethoxybenzenesulfonic acid;hydrochloride
CID 174820450
(3-acetylphenyl) 5-bromo-2-fluorobenzenesulfonate
CID 52821065

Frequently Asked Questions

What is the IUPAC name of (2-ethoxyphenyl) 5-bromo-2-fluorobenzenesulfonate?
The IUPAC name of (2-ethoxyphenyl) 5-bromo-2-fluorobenzenesulfonate (CID 52821043) is (2-ethoxyphenyl) 5-bromo-2-fluorobenzenesulfonate.
What is the SMILES notation for (2-ethoxyphenyl) 5-bromo-2-fluorobenzenesulfonate?
The canonical SMILES for (2-ethoxyphenyl) 5-bromo-2-fluorobenzenesulfonate is CCOc1ccccc1OS(=O)(=O)c1cc(Br)ccc1F.
What is the InChIKey of (2-ethoxyphenyl) 5-bromo-2-fluorobenzenesulfonate?
The InChIKey is HVLUQHKWPSMELN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrFO4S/c1-2-19-12-5-3-4-6-13(12)20-21(17,18)14-9-10(15)7-8-11(14)16/h3-9H,2H2,1H3.
What are the key properties of (2-ethoxyphenyl) 5-bromo-2-fluorobenzenesulfonate?
(2-ethoxyphenyl) 5-bromo-2-fluorobenzenesulfonate has a molecular weight of 375.22 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethoxyphenyl) 5-bromo-2-fluorobenzenesulfonate is sourced from PubChem (CID 52821043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).