(2-ethylcyclohexyl) 5-bromo-4-chlorosulfonylfuran-2-carboxylate

C13H16BrClO5S — CID 65397739

IUPAC(2-ethylcyclohexyl) 5-bromo-4-chlorosulfonylfuran-2-carboxylate
SMILESCCC1CCCCC1OC(=O)c1cc(S(=O)(=O)Cl)c(Br)o1
InChIInChI=1S/C13H16BrClO5S/c1-2-8-5-3-4-6-9(8)20-13(16)10-7-11(12(14)19-10)21(15,17)18/h7-9H,2-6H2,1H3
InChIKeyUQYJWTGGCHZROF-UHFFFAOYSA-N
MW399.69 g/mol
LogP4.10
Rot. Bonds4

About (2-ethylcyclohexyl) 5-bromo-4-chlorosulfonylfuran-2-carboxylate

(2-ethylcyclohexyl) 5-bromo-4-chlorosulfonylfuran-2-carboxylate (PubChem CID 65397739) has the molecular formula C13H16BrClO5S and a molecular weight of 399.69 g/mol. Its IUPAC name is (2-ethylcyclohexyl) 5-bromo-4-chlorosulfonylfuran-2-carboxylate.

Molecular Properties

Compound Name(2-ethylcyclohexyl) 5-bromo-4-chlorosulfonylfuran-2-carboxylate
PubChem CID65397739
Molecular FormulaC13H16BrClO5S
Molecular Weight399.69 g/mol
Exact Mass397.96
IUPAC Name(2-ethylcyclohexyl) 5-bromo-4-chlorosulfonylfuran-2-carboxylate
SMILESCCC1CCCCC1OC(=O)c1cc(S(=O)(=O)Cl)c(Br)o1
InChIInChI=1S/C13H16BrClO5S/c1-2-8-5-3-4-6-9(8)20-13(16)10-7-11(12(14)19-10)21(15,17)18/h7-9H,2-6H2,1H3
InChIKeyUQYJWTGGCHZROF-UHFFFAOYSA-N
XLogP4.10
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.69
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2-ethylcyclohexyl) 4-chlorosulfonyl-5-methylthiophene-2-carboxylate
CID 115994120
oxan-4-yl 5-bromo-4-chlorosulfonylfuran-2-carboxylate
CID 65375679
(2-methylcyclohexyl) 5-bromo-4-sulfamoylfuran-2-carboxylate
CID 65382680
2-methylpropyl 5-bromo-4-chlorosulfonylfuran-2-carboxylate
CID 65398126
hexyl 5-bromo-4-chlorosulfonylfuran-2-carboxylate
CID 65373543
2-bromo-5-[cyclobutylmethyl(methyl)carbamoyl]furan-3-sulfonyl chloride
CID 65398182
(2-ethylcyclohexyl) 4-(methylsulfonylmethyl)benzoate
CID 86975743
cyclohexylmethyl 4-chlorosulfonyl-5-methylfuran-2-carboxylate
CID 65374723
5-bromo-2-(2-ethylcyclohexyl)oxy-3-methylbenzenesulfonyl chloride
CID 63861766
(2-ethylcyclohexyl) 2-(5-chlorosulfonylthiophen-2-yl)acetate
CID 65397741
(2-ethylcyclohexyl) 4-methylbenzoate
CID 577069
2-bromo-5-(1-cyclopropylpropan-2-ylcarbamoyl)furan-3-sulfonyl chloride
CID 65397451

Frequently Asked Questions

What is the IUPAC name of (2-ethylcyclohexyl) 5-bromo-4-chlorosulfonylfuran-2-carboxylate?
The IUPAC name of (2-ethylcyclohexyl) 5-bromo-4-chlorosulfonylfuran-2-carboxylate (CID 65397739) is (2-ethylcyclohexyl) 5-bromo-4-chlorosulfonylfuran-2-carboxylate.
What is the SMILES notation for (2-ethylcyclohexyl) 5-bromo-4-chlorosulfonylfuran-2-carboxylate?
The canonical SMILES for (2-ethylcyclohexyl) 5-bromo-4-chlorosulfonylfuran-2-carboxylate is CCC1CCCCC1OC(=O)c1cc(S(=O)(=O)Cl)c(Br)o1.
What is the InChIKey of (2-ethylcyclohexyl) 5-bromo-4-chlorosulfonylfuran-2-carboxylate?
The InChIKey is UQYJWTGGCHZROF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrClO5S/c1-2-8-5-3-4-6-9(8)20-13(16)10-7-11(12(14)19-10)21(15,17)18/h7-9H,2-6H2,1H3.
What are the key properties of (2-ethylcyclohexyl) 5-bromo-4-chlorosulfonylfuran-2-carboxylate?
(2-ethylcyclohexyl) 5-bromo-4-chlorosulfonylfuran-2-carboxylate has a molecular weight of 399.69 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethylcyclohexyl) 5-bromo-4-chlorosulfonylfuran-2-carboxylate is sourced from PubChem (CID 65397739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).