2-methylpropyl 5-bromo-4-chlorosulfonylfuran-2-carboxylate

C9H10BrClO5S — CID 65398126

IUPAC2-methylpropyl 5-bromo-4-chlorosulfonylfuran-2-carboxylate
SMILESCC(C)COC(=O)c1cc(S(=O)(=O)Cl)c(Br)o1
InChIInChI=1S/C9H10BrClO5S/c1-5(2)4-15-9(12)6-3-7(8(10)16-6)17(11,13)14/h3,5H,4H2,1-2H3
InChIKeyCENDVDXJWIDBME-UHFFFAOYSA-N
MW345.60 g/mol
LogP2.78
Rot. Bonds4

About 2-methylpropyl 5-bromo-4-chlorosulfonylfuran-2-carboxylate

2-methylpropyl 5-bromo-4-chlorosulfonylfuran-2-carboxylate (PubChem CID 65398126) has the molecular formula C9H10BrClO5S and a molecular weight of 345.60 g/mol. Its IUPAC name is 2-methylpropyl 5-bromo-4-chlorosulfonylfuran-2-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 5-bromo-4-chlorosulfonylfuran-2-carboxylate
PubChem CID65398126
Molecular FormulaC9H10BrClO5S
Molecular Weight345.60 g/mol
Exact Mass343.91
IUPAC Name2-methylpropyl 5-bromo-4-chlorosulfonylfuran-2-carboxylate
SMILESCC(C)COC(=O)c1cc(S(=O)(=O)Cl)c(Br)o1
InChIInChI=1S/C9H10BrClO5S/c1-5(2)4-15-9(12)6-3-7(8(10)16-6)17(11,13)14/h3,5H,4H2,1-2H3
InChIKeyCENDVDXJWIDBME-UHFFFAOYSA-N
XLogP2.78
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.60
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

hexyl 5-bromo-4-chlorosulfonylfuran-2-carboxylate
CID 65373543
2-bromo-5-(1-methoxypropan-2-ylcarbamoyl)furan-3-sulfonyl chloride
CID 65368922
2-bromo-5-[(3-methoxy-2-methylpropyl)carbamoyl]furan-3-sulfonyl chloride
CID 65396615
(2-ethylcyclohexyl) 5-bromo-4-chlorosulfonylfuran-2-carboxylate
CID 65397739
2-propan-2-yloxyethyl 5-bromo-4-sulfamoylfuran-2-carboxylate
CID 65382070
2-bromo-5-[2-(3-methylbutoxy)ethylcarbamoyl]furan-3-sulfonyl chloride
CID 65395844
2-bromo-5-(2-methylpentan-3-ylcarbamoyl)furan-3-sulfonyl chloride
CID 65371395
2-methylpropyl 5-chlorosulfonyl-2,4-difluorobenzoate
CID 65397926
2-methoxyethyl 5-bromo-4-sulfamoylfuran-2-carboxylate
CID 65381468
2-methylpropyl 5-chloro-3-chlorosulfonyl-2-methylbenzoate
CID 82890756
oxan-4-yl 5-bromo-4-chlorosulfonylfuran-2-carboxylate
CID 65375679
5-bromo-4-(2-methylpropoxysulfamoyl)furan-2-carboxylic acid
CID 82707522

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 5-bromo-4-chlorosulfonylfuran-2-carboxylate?
The IUPAC name of 2-methylpropyl 5-bromo-4-chlorosulfonylfuran-2-carboxylate (CID 65398126) is 2-methylpropyl 5-bromo-4-chlorosulfonylfuran-2-carboxylate.
What is the SMILES notation for 2-methylpropyl 5-bromo-4-chlorosulfonylfuran-2-carboxylate?
The canonical SMILES for 2-methylpropyl 5-bromo-4-chlorosulfonylfuran-2-carboxylate is CC(C)COC(=O)c1cc(S(=O)(=O)Cl)c(Br)o1.
What is the InChIKey of 2-methylpropyl 5-bromo-4-chlorosulfonylfuran-2-carboxylate?
The InChIKey is CENDVDXJWIDBME-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrClO5S/c1-5(2)4-15-9(12)6-3-7(8(10)16-6)17(11,13)14/h3,5H,4H2,1-2H3.
What are the key properties of 2-methylpropyl 5-bromo-4-chlorosulfonylfuran-2-carboxylate?
2-methylpropyl 5-bromo-4-chlorosulfonylfuran-2-carboxylate has a molecular weight of 345.60 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 5-bromo-4-chlorosulfonylfuran-2-carboxylate is sourced from PubChem (CID 65398126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).