4-methylpentyl 5-bromo-3-chlorosulfonyl-2-fluorobenzoate

C13H15BrClFO4S — CID 65376051

IUPAC4-methylpentyl 5-bromo-3-chlorosulfonyl-2-fluorobenzoate
SMILESCC(C)CCCOC(=O)c1cc(Br)cc(S(=O)(=O)Cl)c1F
InChIInChI=1S/C13H15BrClFO4S/c1-8(2)4-3-5-20-13(17)10-6-9(14)7-11(12(10)16)21(15,18)19/h6-8H,3-5H2,1-2H3
InChIKeyHVSDGWWIBYFFLC-UHFFFAOYSA-N
MW401.68 g/mol
LogP4.11
Rot. Bonds6

About 4-methylpentyl 5-bromo-3-chlorosulfonyl-2-fluorobenzoate

4-methylpentyl 5-bromo-3-chlorosulfonyl-2-fluorobenzoate (PubChem CID 65376051) has the molecular formula C13H15BrClFO4S and a molecular weight of 401.68 g/mol. Its IUPAC name is 4-methylpentyl 5-bromo-3-chlorosulfonyl-2-fluorobenzoate.

Molecular Properties

Compound Name4-methylpentyl 5-bromo-3-chlorosulfonyl-2-fluorobenzoate
PubChem CID65376051
Molecular FormulaC13H15BrClFO4S
Molecular Weight401.68 g/mol
Exact Mass399.95
IUPAC Name4-methylpentyl 5-bromo-3-chlorosulfonyl-2-fluorobenzoate
SMILESCC(C)CCCOC(=O)c1cc(Br)cc(S(=O)(=O)Cl)c1F
InChIInChI=1S/C13H15BrClFO4S/c1-8(2)4-3-5-20-13(17)10-6-9(14)7-11(12(10)16)21(15,18)19/h6-8H,3-5H2,1-2H3
InChIKeyHVSDGWWIBYFFLC-UHFFFAOYSA-N
XLogP4.11
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.68
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-methylpentyl 3-chlorosulfonyl-5-fluoro-2-methylbenzoate
CID 65373345
propyl 5-bromo-2-fluoro-3-sulfamoylbenzoate
CID 65382220
3-methylbutyl 4-chloro-5-chlorosulfonyl-2-fluorobenzoate
CID 65396391
4-methylpentyl 4-chlorosulfonyl-5-methylthiophene-2-carboxylate
CID 112676798
propyl 5-bromo-3-chlorosulfonyl-2-methylbenzoate
CID 65396915
4-methylpentyl 2,3-dichloro-5-chlorosulfonylbenzoate
CID 65373540
cyclopentyl 5-bromo-3-chlorosulfonyl-2-fluorobenzoate
CID 65398488
4-methylpentyl 2-chloro-3-fluoro-5-sulfamoylbenzoate
CID 81454421
4-methylpentyl 2,5-difluorobenzoate
CID 91716954
3-methylbutyl 3-amino-5-bromo-2-methylbenzoate
CID 114011476
2-cyclopropylethyl 5-bromo-3-chlorosulfonyl-2-methylbenzoate
CID 106206967
4-methylpentyl 4-fluoro-3-methyl-5-sulfamoylbenzoate
CID 65379865

Frequently Asked Questions

What is the IUPAC name of 4-methylpentyl 5-bromo-3-chlorosulfonyl-2-fluorobenzoate?
The IUPAC name of 4-methylpentyl 5-bromo-3-chlorosulfonyl-2-fluorobenzoate (CID 65376051) is 4-methylpentyl 5-bromo-3-chlorosulfonyl-2-fluorobenzoate.
What is the SMILES notation for 4-methylpentyl 5-bromo-3-chlorosulfonyl-2-fluorobenzoate?
The canonical SMILES for 4-methylpentyl 5-bromo-3-chlorosulfonyl-2-fluorobenzoate is CC(C)CCCOC(=O)c1cc(Br)cc(S(=O)(=O)Cl)c1F.
What is the InChIKey of 4-methylpentyl 5-bromo-3-chlorosulfonyl-2-fluorobenzoate?
The InChIKey is HVSDGWWIBYFFLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrClFO4S/c1-8(2)4-3-5-20-13(17)10-6-9(14)7-11(12(10)16)21(15,18)19/h6-8H,3-5H2,1-2H3.
What are the key properties of 4-methylpentyl 5-bromo-3-chlorosulfonyl-2-fluorobenzoate?
4-methylpentyl 5-bromo-3-chlorosulfonyl-2-fluorobenzoate has a molecular weight of 401.68 g/mol, XLogP of 4.11, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpentyl 5-bromo-3-chlorosulfonyl-2-fluorobenzoate is sourced from PubChem (CID 65376051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).