2-methylpropyl 2-(3-fluoropropylsulfonyl)acetate

C9H17FO4S — CID 123222647

IUPAC2-methylpropyl 2-(3-fluoropropylsulfonyl)acetate
SMILESCC(C)COC(=O)CS(=O)(=O)CCCF
InChIInChI=1S/C9H17FO4S/c1-8(2)6-14-9(11)7-15(12,13)5-3-4-10/h8H,3-7H2,1-2H3
InChIKeyBPEMTEVVLOZALO-UHFFFAOYSA-N
MW240.30 g/mol
LogP0.96
Rot. Bonds7

About 2-methylpropyl 2-(3-fluoropropylsulfonyl)acetate

2-methylpropyl 2-(3-fluoropropylsulfonyl)acetate (PubChem CID 123222647) has the molecular formula C9H17FO4S and a molecular weight of 240.30 g/mol. Its IUPAC name is 2-methylpropyl 2-(3-fluoropropylsulfonyl)acetate.

Molecular Properties

Compound Name2-methylpropyl 2-(3-fluoropropylsulfonyl)acetate
PubChem CID123222647
Molecular FormulaC9H17FO4S
Molecular Weight240.30 g/mol
Exact Mass240.08
IUPAC Name2-methylpropyl 2-(3-fluoropropylsulfonyl)acetate
SMILESCC(C)COC(=O)CS(=O)(=O)CCCF
InChIInChI=1S/C9H17FO4S/c1-8(2)6-14-9(11)7-15(12,13)5-3-4-10/h8H,3-7H2,1-2H3
InChIKeyBPEMTEVVLOZALO-UHFFFAOYSA-N
XLogP0.96
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-(3-fluoropropylsulfonyl)acetate?
The IUPAC name of 2-methylpropyl 2-(3-fluoropropylsulfonyl)acetate (CID 123222647) is 2-methylpropyl 2-(3-fluoropropylsulfonyl)acetate.
What is the SMILES notation for 2-methylpropyl 2-(3-fluoropropylsulfonyl)acetate?
The canonical SMILES for 2-methylpropyl 2-(3-fluoropropylsulfonyl)acetate is CC(C)COC(=O)CS(=O)(=O)CCCF.
What is the InChIKey of 2-methylpropyl 2-(3-fluoropropylsulfonyl)acetate?
The InChIKey is BPEMTEVVLOZALO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17FO4S/c1-8(2)6-14-9(11)7-15(12,13)5-3-4-10/h8H,3-7H2,1-2H3.
What are the key properties of 2-methylpropyl 2-(3-fluoropropylsulfonyl)acetate?
2-methylpropyl 2-(3-fluoropropylsulfonyl)acetate has a molecular weight of 240.30 g/mol, XLogP of 0.96, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-(3-fluoropropylsulfonyl)acetate is sourced from PubChem (CID 123222647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).