(4-bromo-3,3,4,4-tetrafluorobutyl) methanesulfonate

C5H7BrF4O3S — CID 98041544

IUPAC(4-bromo-3,3,4,4-tetrafluorobutyl) methanesulfonate
SMILESCS(=O)(=O)OCCC(F)(F)C(F)(F)Br
InChIInChI=1S/C5H7BrF4O3S/c1-14(11,12)13-3-2-4(7,8)5(6,9)10/h2-3H2,1H3
InChIKeyMZCTYXLXAXMQHQ-UHFFFAOYSA-N
MW303.07 g/mol
LogP1.98
Rot. Bonds5

About (4-bromo-3,3,4,4-tetrafluorobutyl) methanesulfonate

(4-bromo-3,3,4,4-tetrafluorobutyl) methanesulfonate (PubChem CID 98041544) has the molecular formula C5H7BrF4O3S and a molecular weight of 303.07 g/mol. Its IUPAC name is (4-bromo-3,3,4,4-tetrafluorobutyl) methanesulfonate.

Molecular Properties

Compound Name(4-bromo-3,3,4,4-tetrafluorobutyl) methanesulfonate
PubChem CID98041544
Molecular FormulaC5H7BrF4O3S
Molecular Weight303.07 g/mol
Exact Mass301.92
IUPAC Name(4-bromo-3,3,4,4-tetrafluorobutyl) methanesulfonate
SMILESCS(=O)(=O)OCCC(F)(F)C(F)(F)Br
InChIInChI=1S/C5H7BrF4O3S/c1-14(11,12)13-3-2-4(7,8)5(6,9)10/h2-3H2,1H3
InChIKeyMZCTYXLXAXMQHQ-UHFFFAOYSA-N
XLogP1.98
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.07
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-bromo-3,3,4,4-tetrafluorobutyl) methanesulfonate?
The IUPAC name of (4-bromo-3,3,4,4-tetrafluorobutyl) methanesulfonate (CID 98041544) is (4-bromo-3,3,4,4-tetrafluorobutyl) methanesulfonate.
What is the SMILES notation for (4-bromo-3,3,4,4-tetrafluorobutyl) methanesulfonate?
The canonical SMILES for (4-bromo-3,3,4,4-tetrafluorobutyl) methanesulfonate is CS(=O)(=O)OCCC(F)(F)C(F)(F)Br.
What is the InChIKey of (4-bromo-3,3,4,4-tetrafluorobutyl) methanesulfonate?
The InChIKey is MZCTYXLXAXMQHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7BrF4O3S/c1-14(11,12)13-3-2-4(7,8)5(6,9)10/h2-3H2,1H3.
What are the key properties of (4-bromo-3,3,4,4-tetrafluorobutyl) methanesulfonate?
(4-bromo-3,3,4,4-tetrafluorobutyl) methanesulfonate has a molecular weight of 303.07 g/mol, XLogP of 1.98, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-3,3,4,4-tetrafluorobutyl) methanesulfonate is sourced from PubChem (CID 98041544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).