propyl 2-(5-bromo-2-chlorosulfonylphenyl)acetate

C11H12BrClO4S — CID 174888145

IUPACpropyl 2-(5-bromo-2-chlorosulfonylphenyl)acetate
SMILESCCCOC(=O)Cc1cc(Br)ccc1S(=O)(=O)Cl
InChIInChI=1S/C11H12BrClO4S/c1-2-5-17-11(14)7-8-6-9(12)3-4-10(8)18(13,15)16/h3-4,6H,2,5,7H2,1H3
InChIKeyRKRHFOMTGOZOHC-UHFFFAOYSA-N
MW355.64 g/mol
LogP2.87
Rot. Bonds5

About propyl 2-(5-bromo-2-chlorosulfonylphenyl)acetate

propyl 2-(5-bromo-2-chlorosulfonylphenyl)acetate (PubChem CID 174888145) has the molecular formula C11H12BrClO4S and a molecular weight of 355.64 g/mol. Its IUPAC name is propyl 2-(5-bromo-2-chlorosulfonylphenyl)acetate.

Molecular Properties

Compound Namepropyl 2-(5-bromo-2-chlorosulfonylphenyl)acetate
PubChem CID174888145
Molecular FormulaC11H12BrClO4S
Molecular Weight355.64 g/mol
Exact Mass353.93
IUPAC Namepropyl 2-(5-bromo-2-chlorosulfonylphenyl)acetate
SMILESCCCOC(=O)Cc1cc(Br)ccc1S(=O)(=O)Cl
InChIInChI=1S/C11H12BrClO4S/c1-2-5-17-11(14)7-8-6-9(12)3-4-10(8)18(13,15)16/h3-4,6H,2,5,7H2,1H3
InChIKeyRKRHFOMTGOZOHC-UHFFFAOYSA-N
XLogP2.87
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.64
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

propyl 4-bromo-3-chlorosulfonylbenzoate
CID 65396719
propyl 3-bromobenzoate;sulfuryl dichloride
CID 174381854
propyl 5-bromo-3-chlorosulfonyl-2-methylbenzoate
CID 65396915
propyl 2-(5-chlorosulfonylthiophen-2-yl)acetate
CID 65395765
ethyl 2-(2-amino-5-bromophenyl)acetate
CID 170997063
4-bromo-2-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]benzenesulfonyl chloride
CID 122529547
(5-bromo-2-propoxyphenyl)methanesulfonyl chloride
CID 165446942
5-bromo-3-ethyl-2-hydroxybenzenesulfonyl chloride
CID 155598143
ethyl 2-[2-(2-oxo-2-propoxyethyl)phenyl]acetate
CID 140674199
ethyl 2-[4-[(4-bromo-2-ethylphenyl)sulfonylamino]phenyl]acetate
CID 4984042
propyl 3-chlorosulfonylthiophene-2-carboxylate
CID 22417293
propyl 4-bromo-3-sulfamoylbenzoate
CID 60768976

Frequently Asked Questions

What is the IUPAC name of propyl 2-(5-bromo-2-chlorosulfonylphenyl)acetate?
The IUPAC name of propyl 2-(5-bromo-2-chlorosulfonylphenyl)acetate (CID 174888145) is propyl 2-(5-bromo-2-chlorosulfonylphenyl)acetate.
What is the SMILES notation for propyl 2-(5-bromo-2-chlorosulfonylphenyl)acetate?
The canonical SMILES for propyl 2-(5-bromo-2-chlorosulfonylphenyl)acetate is CCCOC(=O)Cc1cc(Br)ccc1S(=O)(=O)Cl.
What is the InChIKey of propyl 2-(5-bromo-2-chlorosulfonylphenyl)acetate?
The InChIKey is RKRHFOMTGOZOHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrClO4S/c1-2-5-17-11(14)7-8-6-9(12)3-4-10(8)18(13,15)16/h3-4,6H,2,5,7H2,1H3.
What are the key properties of propyl 2-(5-bromo-2-chlorosulfonylphenyl)acetate?
propyl 2-(5-bromo-2-chlorosulfonylphenyl)acetate has a molecular weight of 355.64 g/mol, XLogP of 2.87, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-(5-bromo-2-chlorosulfonylphenyl)acetate is sourced from PubChem (CID 174888145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).