propyl 4-bromo-3-chlorosulfonylbenzoate

C10H10BrClO4S — CID 65396719

IUPACpropyl 4-bromo-3-chlorosulfonylbenzoate
SMILESCCCOC(=O)c1ccc(Br)c(S(=O)(=O)Cl)c1
InChIInChI=1S/C10H10BrClO4S/c1-2-5-16-10(13)7-3-4-8(11)9(6-7)17(12,14)15/h3-4,6H,2,5H2,1H3
InChIKeyCOLAIHMSAPKIBX-UHFFFAOYSA-N
MW341.61 g/mol
LogP2.94
Rot. Bonds4

About propyl 4-bromo-3-chlorosulfonylbenzoate

propyl 4-bromo-3-chlorosulfonylbenzoate (PubChem CID 65396719) has the molecular formula C10H10BrClO4S and a molecular weight of 341.61 g/mol. Its IUPAC name is propyl 4-bromo-3-chlorosulfonylbenzoate.

Molecular Properties

Compound Namepropyl 4-bromo-3-chlorosulfonylbenzoate
PubChem CID65396719
Molecular FormulaC10H10BrClO4S
Molecular Weight341.61 g/mol
Exact Mass339.92
IUPAC Namepropyl 4-bromo-3-chlorosulfonylbenzoate
SMILESCCCOC(=O)c1ccc(Br)c(S(=O)(=O)Cl)c1
InChIInChI=1S/C10H10BrClO4S/c1-2-5-16-10(13)7-3-4-8(11)9(6-7)17(12,14)15/h3-4,6H,2,5H2,1H3
InChIKeyCOLAIHMSAPKIBX-UHFFFAOYSA-N
XLogP2.94
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.61
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

propyl 4-bromo-3-sulfamoylbenzoate
CID 60768976
3,3-dimethylbutyl 4-bromo-3-chlorosulfonylbenzoate
CID 66225554
2-propan-2-yloxyethyl 4-bromo-3-chlorosulfonylbenzoate
CID 65375458
hexyl 4-bromo-3-sulfamoylbenzoate
CID 60769028
propyl 3-bromobenzoate;sulfuryl dichloride
CID 174381854
butyl 3-chlorosulfonyl-4-fluorobenzoate
CID 65395773
2-propoxyethyl 3-bromo-5-chlorosulfonyl-4-methylbenzoate
CID 81479662
2-bromo-5-(diethylcarbamoyl)benzenesulfonyl chloride
CID 65369018
propyl 4-bromo-3-chloro-5-sulfamoylbenzoate
CID 81295205
butyl 3-chlorosulfonyl-4-(methoxymethyl)benzoate
CID 65395963
sodium;2,5-bis(propoxycarbonyl)benzenesulfonic acid;hydride
CID 173139332
2-bromo-5-[butyl(methyl)carbamoyl]benzenesulfonyl chloride
CID 65370836

Frequently Asked Questions

What is the IUPAC name of propyl 4-bromo-3-chlorosulfonylbenzoate?
The IUPAC name of propyl 4-bromo-3-chlorosulfonylbenzoate (CID 65396719) is propyl 4-bromo-3-chlorosulfonylbenzoate.
What is the SMILES notation for propyl 4-bromo-3-chlorosulfonylbenzoate?
The canonical SMILES for propyl 4-bromo-3-chlorosulfonylbenzoate is CCCOC(=O)c1ccc(Br)c(S(=O)(=O)Cl)c1.
What is the InChIKey of propyl 4-bromo-3-chlorosulfonylbenzoate?
The InChIKey is COLAIHMSAPKIBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrClO4S/c1-2-5-16-10(13)7-3-4-8(11)9(6-7)17(12,14)15/h3-4,6H,2,5H2,1H3.
What are the key properties of propyl 4-bromo-3-chlorosulfonylbenzoate?
propyl 4-bromo-3-chlorosulfonylbenzoate has a molecular weight of 341.61 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-bromo-3-chlorosulfonylbenzoate is sourced from PubChem (CID 65396719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).