[3-[2-(2,5-dihydroxypyrrol-1-yl)oxysulfonyl-2,2-difluoroacetyl]oxy-2-hydroxypropyl] 2-methylprop-2-enoate

C13H15F2NO10S — CID 123281663

IUPAC[3-[2-(2,5-dihydroxypyrrol-1-yl)oxysulfonyl-2,2-difluoroacetyl]oxy-2-hydroxypropyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(O)COC(=O)C(F)(F)S(=O)(=O)On1c(O)ccc1O
InChIInChI=1S/C13H15F2NO10S/c1-7(2)11(20)24-5-8(17)6-25-12(21)13(14,15)27(22,23)26-16-9(18)3-4-10(16)19/h3-4,8,17-19H,1,5-6H2,2H3
InChIKeyWCKCMNFTTKUZMM-UHFFFAOYSA-N
MW415.32 g/mol
LogP-0.73
Rot. Bonds9

About [3-[2-(2,5-dihydroxypyrrol-1-yl)oxysulfonyl-2,2-difluoroacetyl]oxy-2-hydroxypropyl] 2-methylprop-2-enoate

[3-[2-(2,5-dihydroxypyrrol-1-yl)oxysulfonyl-2,2-difluoroacetyl]oxy-2-hydroxypropyl] 2-methylprop-2-enoate (PubChem CID 123281663) has the molecular formula C13H15F2NO10S and a molecular weight of 415.32 g/mol. Its IUPAC name is [3-[2-(2,5-dihydroxypyrrol-1-yl)oxysulfonyl-2,2-difluoroacetyl]oxy-2-hydroxypropyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[3-[2-(2,5-dihydroxypyrrol-1-yl)oxysulfonyl-2,2-difluoroacetyl]oxy-2-hydroxypropyl] 2-methylprop-2-enoate
PubChem CID123281663
Molecular FormulaC13H15F2NO10S
Molecular Weight415.32 g/mol
Exact Mass415.04
IUPAC Name[3-[2-(2,5-dihydroxypyrrol-1-yl)oxysulfonyl-2,2-difluoroacetyl]oxy-2-hydroxypropyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(O)COC(=O)C(F)(F)S(=O)(=O)On1c(O)ccc1O
InChIInChI=1S/C13H15F2NO10S/c1-7(2)11(20)24-5-8(17)6-25-12(21)13(14,15)27(22,23)26-16-9(18)3-4-10(16)19/h3-4,8,17-19H,1,5-6H2,2H3
InChIKeyWCKCMNFTTKUZMM-UHFFFAOYSA-N
XLogP-0.73
TPSA161.59 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.32
LogP ≤ 5-0.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Cyclopropyl 2-(2,5-dihydroxypyrrol-1-yl)oxysulfonyl-2,2-difluoroacetate
CID 90919224
[2-Hydroxy-2-(hydroxymethyl)-4-methyl-3-oxopent-4-enyl] 2-(2,5-dihydroxypyrrol-1-yl)oxysulfonyl-2,2-difluoroacetate
CID 91042450
Methyl 2-(2,5-dihydroxypyrrol-1-yl)oxysulfonyl-2,2-difluoroacetate
CID 91076463
4-O-(2,5-dihydroxypyrrol-1-yl) 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate
CID 123924116

Frequently Asked Questions

What is the IUPAC name of [3-[2-(2,5-dihydroxypyrrol-1-yl)oxysulfonyl-2,2-difluoroacetyl]oxy-2-hydroxypropyl] 2-methylprop-2-enoate?
The IUPAC name of [3-[2-(2,5-dihydroxypyrrol-1-yl)oxysulfonyl-2,2-difluoroacetyl]oxy-2-hydroxypropyl] 2-methylprop-2-enoate (CID 123281663) is [3-[2-(2,5-dihydroxypyrrol-1-yl)oxysulfonyl-2,2-difluoroacetyl]oxy-2-hydroxypropyl] 2-methylprop-2-enoate.
What is the SMILES notation for [3-[2-(2,5-dihydroxypyrrol-1-yl)oxysulfonyl-2,2-difluoroacetyl]oxy-2-hydroxypropyl] 2-methylprop-2-enoate?
The canonical SMILES for [3-[2-(2,5-dihydroxypyrrol-1-yl)oxysulfonyl-2,2-difluoroacetyl]oxy-2-hydroxypropyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(O)COC(=O)C(F)(F)S(=O)(=O)On1c(O)ccc1O.
What is the InChIKey of [3-[2-(2,5-dihydroxypyrrol-1-yl)oxysulfonyl-2,2-difluoroacetyl]oxy-2-hydroxypropyl] 2-methylprop-2-enoate?
The InChIKey is WCKCMNFTTKUZMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2NO10S/c1-7(2)11(20)24-5-8(17)6-25-12(21)13(14,15)27(22,23)26-16-9(18)3-4-10(16)19/h3-4,8,17-19H,1,5-6H2,2H3.
What are the key properties of [3-[2-(2,5-dihydroxypyrrol-1-yl)oxysulfonyl-2,2-difluoroacetyl]oxy-2-hydroxypropyl] 2-methylprop-2-enoate?
[3-[2-(2,5-dihydroxypyrrol-1-yl)oxysulfonyl-2,2-difluoroacetyl]oxy-2-hydroxypropyl] 2-methylprop-2-enoate has a molecular weight of 415.32 g/mol, XLogP of -0.73, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(2,5-dihydroxypyrrol-1-yl)oxysulfonyl-2,2-difluoroacetyl]oxy-2-hydroxypropyl] 2-methylprop-2-enoate is sourced from PubChem (CID 123281663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).