propan-2-yl 4,4-bis[(1,1-difluoro-2-oxo-2-propan-2-yloxyethyl)sulfonyl]butanoate

C17H26F4O10S2 — CID 118886338

IUPACpropan-2-yl 4,4-bis[(1,1-difluoro-2-oxo-2-propan-2-yloxyethyl)sulfonyl]butanoate
SMILESCC(C)OC(=O)CCC(S(=O)(=O)C(F)(F)C(=O)OC(C)C)S(=O)(=O)C(F)(F)C(=O)OC(C)C
InChIInChI=1S/C17H26F4O10S2/c1-9(2)29-12(22)7-8-13(32(25,26)16(18,19)14(23)30-10(3)4)33(27,28)17(20,21)15(24)31-11(5)6/h9-11,13H,7-8H2,1-6H3
InChIKeyMAFWQAGMVSRZJU-UHFFFAOYSA-N
MW530.51 g/mol
LogP1.96
Rot. Bonds12

About propan-2-yl 4,4-bis[(1,1-difluoro-2-oxo-2-propan-2-yloxyethyl)sulfonyl]butanoate

propan-2-yl 4,4-bis[(1,1-difluoro-2-oxo-2-propan-2-yloxyethyl)sulfonyl]butanoate (PubChem CID 118886338) has the molecular formula C17H26F4O10S2 and a molecular weight of 530.51 g/mol. Its IUPAC name is propan-2-yl 4,4-bis[(1,1-difluoro-2-oxo-2-propan-2-yloxyethyl)sulfonyl]butanoate.

Molecular Properties

Compound Namepropan-2-yl 4,4-bis[(1,1-difluoro-2-oxo-2-propan-2-yloxyethyl)sulfonyl]butanoate
PubChem CID118886338
Molecular FormulaC17H26F4O10S2
Molecular Weight530.51 g/mol
Exact Mass530.09
IUPAC Namepropan-2-yl 4,4-bis[(1,1-difluoro-2-oxo-2-propan-2-yloxyethyl)sulfonyl]butanoate
SMILESCC(C)OC(=O)CCC(S(=O)(=O)C(F)(F)C(=O)OC(C)C)S(=O)(=O)C(F)(F)C(=O)OC(C)C
InChIInChI=1S/C17H26F4O10S2/c1-9(2)29-12(22)7-8-13(32(25,26)16(18,19)14(23)30-10(3)4)33(27,28)17(20,21)15(24)31-11(5)6/h9-11,13H,7-8H2,1-6H3
InChIKeyMAFWQAGMVSRZJU-UHFFFAOYSA-N
XLogP1.96
TPSA147.18 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.51
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze propan-2-yl 4,4-bis[(1,1-difluoro-2-oxo-2-propan-2-yloxyethyl)sulfonyl]butanoate with MolForge

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Related Compounds

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CID 153321783
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dipropan-2-yl 2,2-difluorobutanedioate
CID 146671744
3-oxo-3-propan-2-yloxypropane-1-sulfonate
CID 156663671
propan-2-yl 3-chlorosulfonylpropanoate
CID 21395637
propan-2-yl 4,6-dimethylheptanoate
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propan-2-yl (3R)-4,4,4-trifluoro-3-methylbutanoate
CID 158265536
propan-2-yl 2-chloro-2,2-difluoroacetate
CID 14008863
propan-2-yl 2,2-difluoro-2-iodoacetate
CID 4738502
propan-2-yl 6-methylheptanoate
CID 23338189
dipropan-2-yl 4-methylnonadecanedioate
CID 87116934
dipropan-2-yl 4-methyloctadecanedioate
CID 87117331

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4,4-bis[(1,1-difluoro-2-oxo-2-propan-2-yloxyethyl)sulfonyl]butanoate?
The IUPAC name of propan-2-yl 4,4-bis[(1,1-difluoro-2-oxo-2-propan-2-yloxyethyl)sulfonyl]butanoate (CID 118886338) is propan-2-yl 4,4-bis[(1,1-difluoro-2-oxo-2-propan-2-yloxyethyl)sulfonyl]butanoate.
What is the SMILES notation for propan-2-yl 4,4-bis[(1,1-difluoro-2-oxo-2-propan-2-yloxyethyl)sulfonyl]butanoate?
The canonical SMILES for propan-2-yl 4,4-bis[(1,1-difluoro-2-oxo-2-propan-2-yloxyethyl)sulfonyl]butanoate is CC(C)OC(=O)CCC(S(=O)(=O)C(F)(F)C(=O)OC(C)C)S(=O)(=O)C(F)(F)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 4,4-bis[(1,1-difluoro-2-oxo-2-propan-2-yloxyethyl)sulfonyl]butanoate?
The InChIKey is MAFWQAGMVSRZJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26F4O10S2/c1-9(2)29-12(22)7-8-13(32(25,26)16(18,19)14(23)30-10(3)4)33(27,28)17(20,21)15(24)31-11(5)6/h9-11,13H,7-8H2,1-6H3.
What are the key properties of propan-2-yl 4,4-bis[(1,1-difluoro-2-oxo-2-propan-2-yloxyethyl)sulfonyl]butanoate?
propan-2-yl 4,4-bis[(1,1-difluoro-2-oxo-2-propan-2-yloxyethyl)sulfonyl]butanoate has a molecular weight of 530.51 g/mol, XLogP of 1.96, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4,4-bis[(1,1-difluoro-2-oxo-2-propan-2-yloxyethyl)sulfonyl]butanoate is sourced from PubChem (CID 118886338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).