(4,4,4-trifluoro-3-methylsulfanylbutyl) methanesulfonate

C6H11F3O3S2 — CID 59378445

IUPAC(4,4,4-trifluoro-3-methylsulfanylbutyl) methanesulfonate
SMILESCSC(CCOS(C)(=O)=O)C(F)(F)F
InChIInChI=1S/C6H11F3O3S2/c1-13-5(6(7,8)9)3-4-12-14(2,10)11/h5H,3-4H2,1-2H3
InChIKeyBBBPXBRALRVCBJ-UHFFFAOYSA-N
MW252.28 g/mol
LogP1.65
Rot. Bonds5

About (4,4,4-trifluoro-3-methylsulfanylbutyl) methanesulfonate

(4,4,4-trifluoro-3-methylsulfanylbutyl) methanesulfonate (PubChem CID 59378445) has the molecular formula C6H11F3O3S2 and a molecular weight of 252.28 g/mol. Its IUPAC name is (4,4,4-trifluoro-3-methylsulfanylbutyl) methanesulfonate.

Molecular Properties

Compound Name(4,4,4-trifluoro-3-methylsulfanylbutyl) methanesulfonate
PubChem CID59378445
Molecular FormulaC6H11F3O3S2
Molecular Weight252.28 g/mol
Exact Mass252.01
IUPAC Name(4,4,4-trifluoro-3-methylsulfanylbutyl) methanesulfonate
SMILESCSC(CCOS(C)(=O)=O)C(F)(F)F
InChIInChI=1S/C6H11F3O3S2/c1-13-5(6(7,8)9)3-4-12-14(2,10)11/h5H,3-4H2,1-2H3
InChIKeyBBBPXBRALRVCBJ-UHFFFAOYSA-N
XLogP1.65
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.28
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4,4,4-trifluoro-3-methylsulfanylbutyl) methanesulfonate?
The IUPAC name of (4,4,4-trifluoro-3-methylsulfanylbutyl) methanesulfonate (CID 59378445) is (4,4,4-trifluoro-3-methylsulfanylbutyl) methanesulfonate.
What is the SMILES notation for (4,4,4-trifluoro-3-methylsulfanylbutyl) methanesulfonate?
The canonical SMILES for (4,4,4-trifluoro-3-methylsulfanylbutyl) methanesulfonate is CSC(CCOS(C)(=O)=O)C(F)(F)F.
What is the InChIKey of (4,4,4-trifluoro-3-methylsulfanylbutyl) methanesulfonate?
The InChIKey is BBBPXBRALRVCBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11F3O3S2/c1-13-5(6(7,8)9)3-4-12-14(2,10)11/h5H,3-4H2,1-2H3.
What are the key properties of (4,4,4-trifluoro-3-methylsulfanylbutyl) methanesulfonate?
(4,4,4-trifluoro-3-methylsulfanylbutyl) methanesulfonate has a molecular weight of 252.28 g/mol, XLogP of 1.65, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4,4-trifluoro-3-methylsulfanylbutyl) methanesulfonate is sourced from PubChem (CID 59378445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).