2-cyclopropylethyl 5-bromo-3-chlorosulfonyl-2-methylbenzoate

C13H14BrClO4S — CID 106206967

IUPAC2-cyclopropylethyl 5-bromo-3-chlorosulfonyl-2-methylbenzoate
SMILESCc1c(C(=O)OCCC2CC2)cc(Br)cc1S(=O)(=O)Cl
InChIInChI=1S/C13H14BrClO4S/c1-8-11(13(16)19-5-4-9-2-3-9)6-10(14)7-12(8)20(15,17)18/h6-7,9H,2-5H2,1H3
InChIKeyPMOPXNBHODNOBB-UHFFFAOYSA-N
MW381.68 g/mol
LogP3.64
Rot. Bonds5

About 2-cyclopropylethyl 5-bromo-3-chlorosulfonyl-2-methylbenzoate

2-cyclopropylethyl 5-bromo-3-chlorosulfonyl-2-methylbenzoate (PubChem CID 106206967) has the molecular formula C13H14BrClO4S and a molecular weight of 381.68 g/mol. Its IUPAC name is 2-cyclopropylethyl 5-bromo-3-chlorosulfonyl-2-methylbenzoate.

Molecular Properties

Compound Name2-cyclopropylethyl 5-bromo-3-chlorosulfonyl-2-methylbenzoate
PubChem CID106206967
Molecular FormulaC13H14BrClO4S
Molecular Weight381.68 g/mol
Exact Mass379.95
IUPAC Name2-cyclopropylethyl 5-bromo-3-chlorosulfonyl-2-methylbenzoate
SMILESCc1c(C(=O)OCCC2CC2)cc(Br)cc1S(=O)(=O)Cl
InChIInChI=1S/C13H14BrClO4S/c1-8-11(13(16)19-5-4-9-2-3-9)6-10(14)7-12(8)20(15,17)18/h6-7,9H,2-5H2,1H3
InChIKeyPMOPXNBHODNOBB-UHFFFAOYSA-N
XLogP3.64
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.68
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

propyl 5-bromo-3-chlorosulfonyl-2-methylbenzoate
CID 65396915
2-cyclobutylethyl 5-bromo-2-chloro-3-chlorosulfonylbenzoate
CID 106206994
2-cyclopropylethyl 5-chlorosulfonyl-2-fluoro-4-methylbenzoate
CID 106206911
2-cyclopropylethyl 2-bromo-5-chlorosulfonyl-4-fluorobenzoate
CID 106206963
2-cyclobutylethyl 5-chloro-2-methyl-3-sulfamoylbenzoate
CID 106207164
2-cyclopropylethyl 5-chlorosulfonyl-4-methylthiophene-3-carboxylate
CID 106206949
2-cyclobutylethyl 4-bromo-3-chlorosulfonyl-5-methylbenzoate
CID 106206987
2-cyclobutylethyl 3-bromo-2-methyl-5-sulfamoylbenzoate
CID 106207109
5-bromo-3-(2-methoxyethylcarbamoyl)-2-methylbenzenesulfonyl chloride
CID 65368654
5-bromo-3-[cyclopropyl(propyl)carbamoyl]-2-methylbenzenesulfonyl chloride
CID 65370705
2-ethoxyethyl 5-chloro-3-chlorosulfonyl-2-methylbenzoate
CID 82890673
2-cyclopropylethyl 2,4-dimethyl-5-sulfamoylbenzoate
CID 103715072

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropylethyl 5-bromo-3-chlorosulfonyl-2-methylbenzoate?
The IUPAC name of 2-cyclopropylethyl 5-bromo-3-chlorosulfonyl-2-methylbenzoate (CID 106206967) is 2-cyclopropylethyl 5-bromo-3-chlorosulfonyl-2-methylbenzoate.
What is the SMILES notation for 2-cyclopropylethyl 5-bromo-3-chlorosulfonyl-2-methylbenzoate?
The canonical SMILES for 2-cyclopropylethyl 5-bromo-3-chlorosulfonyl-2-methylbenzoate is Cc1c(C(=O)OCCC2CC2)cc(Br)cc1S(=O)(=O)Cl.
What is the InChIKey of 2-cyclopropylethyl 5-bromo-3-chlorosulfonyl-2-methylbenzoate?
The InChIKey is PMOPXNBHODNOBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrClO4S/c1-8-11(13(16)19-5-4-9-2-3-9)6-10(14)7-12(8)20(15,17)18/h6-7,9H,2-5H2,1H3.
What are the key properties of 2-cyclopropylethyl 5-bromo-3-chlorosulfonyl-2-methylbenzoate?
2-cyclopropylethyl 5-bromo-3-chlorosulfonyl-2-methylbenzoate has a molecular weight of 381.68 g/mol, XLogP of 3.64, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropylethyl 5-bromo-3-chlorosulfonyl-2-methylbenzoate is sourced from PubChem (CID 106206967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).