ethyl 2-(4,4-difluorobutylsulfonyl)-2-methylpropanoate

C10H18F2O4S — CID 91102073

IUPACethyl 2-(4,4-difluorobutylsulfonyl)-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)S(=O)(=O)CCCC(F)F
InChIInChI=1S/C10H18F2O4S/c1-4-16-9(13)10(2,3)17(14,15)7-5-6-8(11)12/h8H,4-7H2,1-3H3
InChIKeyBIXIJOUURQWVQR-UHFFFAOYSA-N
MW272.31 g/mol
LogP1.79
Rot. Bonds7

About ethyl 2-(4,4-difluorobutylsulfonyl)-2-methylpropanoate

ethyl 2-(4,4-difluorobutylsulfonyl)-2-methylpropanoate (PubChem CID 91102073) has the molecular formula C10H18F2O4S and a molecular weight of 272.31 g/mol. Its IUPAC name is ethyl 2-(4,4-difluorobutylsulfonyl)-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-(4,4-difluorobutylsulfonyl)-2-methylpropanoate
PubChem CID91102073
Molecular FormulaC10H18F2O4S
Molecular Weight272.31 g/mol
Exact Mass272.09
IUPAC Nameethyl 2-(4,4-difluorobutylsulfonyl)-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)S(=O)(=O)CCCC(F)F
InChIInChI=1S/C10H18F2O4S/c1-4-16-9(13)10(2,3)17(14,15)7-5-6-8(11)12/h8H,4-7H2,1-3H3
InChIKeyBIXIJOUURQWVQR-UHFFFAOYSA-N
XLogP1.79
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4,4-difluorobutylsulfonyl)-2-methylpropanoate?
The IUPAC name of ethyl 2-(4,4-difluorobutylsulfonyl)-2-methylpropanoate (CID 91102073) is ethyl 2-(4,4-difluorobutylsulfonyl)-2-methylpropanoate.
What is the SMILES notation for ethyl 2-(4,4-difluorobutylsulfonyl)-2-methylpropanoate?
The canonical SMILES for ethyl 2-(4,4-difluorobutylsulfonyl)-2-methylpropanoate is CCOC(=O)C(C)(C)S(=O)(=O)CCCC(F)F.
What is the InChIKey of ethyl 2-(4,4-difluorobutylsulfonyl)-2-methylpropanoate?
The InChIKey is BIXIJOUURQWVQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F2O4S/c1-4-16-9(13)10(2,3)17(14,15)7-5-6-8(11)12/h8H,4-7H2,1-3H3.
What are the key properties of ethyl 2-(4,4-difluorobutylsulfonyl)-2-methylpropanoate?
ethyl 2-(4,4-difluorobutylsulfonyl)-2-methylpropanoate has a molecular weight of 272.31 g/mol, XLogP of 1.79, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4,4-difluorobutylsulfonyl)-2-methylpropanoate is sourced from PubChem (CID 91102073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).