2-cyclobutylethyl 4-bromo-3-chlorosulfonyl-5-methylbenzoate

C14H16BrClO4S — CID 106206987

IUPAC2-cyclobutylethyl 4-bromo-3-chlorosulfonyl-5-methylbenzoate
SMILESCc1cc(C(=O)OCCC2CCC2)cc(S(=O)(=O)Cl)c1Br
InChIInChI=1S/C14H16BrClO4S/c1-9-7-11(8-12(13(9)15)21(16,18)19)14(17)20-6-5-10-3-2-4-10/h7-8,10H,2-6H2,1H3
InChIKeyRQMVDBDDEMHVDQ-UHFFFAOYSA-N
MW395.70 g/mol
LogP4.03
Rot. Bonds5

About 2-cyclobutylethyl 4-bromo-3-chlorosulfonyl-5-methylbenzoate

2-cyclobutylethyl 4-bromo-3-chlorosulfonyl-5-methylbenzoate (PubChem CID 106206987) has the molecular formula C14H16BrClO4S and a molecular weight of 395.70 g/mol. Its IUPAC name is 2-cyclobutylethyl 4-bromo-3-chlorosulfonyl-5-methylbenzoate.

Molecular Properties

Compound Name2-cyclobutylethyl 4-bromo-3-chlorosulfonyl-5-methylbenzoate
PubChem CID106206987
Molecular FormulaC14H16BrClO4S
Molecular Weight395.70 g/mol
Exact Mass393.96
IUPAC Name2-cyclobutylethyl 4-bromo-3-chlorosulfonyl-5-methylbenzoate
SMILESCc1cc(C(=O)OCCC2CCC2)cc(S(=O)(=O)Cl)c1Br
InChIInChI=1S/C14H16BrClO4S/c1-9-7-11(8-12(13(9)15)21(16,18)19)14(17)20-6-5-10-3-2-4-10/h7-8,10H,2-6H2,1H3
InChIKeyRQMVDBDDEMHVDQ-UHFFFAOYSA-N
XLogP4.03
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.70
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-cyclobutylethyl 4-bromo-3-chlorosulfonyl-5-methylbenzoate?
The IUPAC name of 2-cyclobutylethyl 4-bromo-3-chlorosulfonyl-5-methylbenzoate (CID 106206987) is 2-cyclobutylethyl 4-bromo-3-chlorosulfonyl-5-methylbenzoate.
What is the SMILES notation for 2-cyclobutylethyl 4-bromo-3-chlorosulfonyl-5-methylbenzoate?
The canonical SMILES for 2-cyclobutylethyl 4-bromo-3-chlorosulfonyl-5-methylbenzoate is Cc1cc(C(=O)OCCC2CCC2)cc(S(=O)(=O)Cl)c1Br.
What is the InChIKey of 2-cyclobutylethyl 4-bromo-3-chlorosulfonyl-5-methylbenzoate?
The InChIKey is RQMVDBDDEMHVDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrClO4S/c1-9-7-11(8-12(13(9)15)21(16,18)19)14(17)20-6-5-10-3-2-4-10/h7-8,10H,2-6H2,1H3.
What are the key properties of 2-cyclobutylethyl 4-bromo-3-chlorosulfonyl-5-methylbenzoate?
2-cyclobutylethyl 4-bromo-3-chlorosulfonyl-5-methylbenzoate has a molecular weight of 395.70 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclobutylethyl 4-bromo-3-chlorosulfonyl-5-methylbenzoate is sourced from PubChem (CID 106206987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).