(2,5-dihydroxypyrrol-1-yl) 11-(trifluoromethylsulfonyloxy)undecanoate

C16H24F3NO7S — CID 91232631

IUPAC(2,5-dihydroxypyrrol-1-yl) 11-(trifluoromethylsulfonyloxy)undecanoate
SMILESO=C(CCCCCCCCCCOS(=O)(=O)C(F)(F)F)On1c(O)ccc1O
InChIInChI=1S/C16H24F3NO7S/c17-16(18,19)28(24,25)26-12-8-6-4-2-1-3-5-7-9-15(23)27-20-13(21)10-11-14(20)22/h10-11,21-22H,1-9,12H2
InChIKeyVNFIVLQBSXEABO-UHFFFAOYSA-N
MW431.43 g/mol
LogP3.23
Rot. Bonds13

About (2,5-dihydroxypyrrol-1-yl) 11-(trifluoromethylsulfonyloxy)undecanoate

(2,5-dihydroxypyrrol-1-yl) 11-(trifluoromethylsulfonyloxy)undecanoate (PubChem CID 91232631) has the molecular formula C16H24F3NO7S and a molecular weight of 431.43 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 11-(trifluoromethylsulfonyloxy)undecanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 11-(trifluoromethylsulfonyloxy)undecanoate
PubChem CID91232631
Molecular FormulaC16H24F3NO7S
Molecular Weight431.43 g/mol
Exact Mass431.12
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 11-(trifluoromethylsulfonyloxy)undecanoate
SMILESO=C(CCCCCCCCCCOS(=O)(=O)C(F)(F)F)On1c(O)ccc1O
InChIInChI=1S/C16H24F3NO7S/c17-16(18,19)28(24,25)26-12-8-6-4-2-1-3-5-7-9-15(23)27-20-13(21)10-11-14(20)22/h10-11,21-22H,1-9,12H2
InChIKeyVNFIVLQBSXEABO-UHFFFAOYSA-N
XLogP3.23
TPSA115.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.43
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

16-(2,5-Dihydroxypyrrol-1-yl)oxy-16-oxohexadecanoic acid
CID 53736124
(2,5-Dihydroxypyrrol-1-yl) hexanoate
CID 53776568
(2,5-Dihydroxypyrrol-1-yl) octadec-9-enoate
CID 54084610
8-(2,5-Dihydroxy-3-sulfopyrrol-1-yl)oxy-8-oxooctanoic acid
CID 54186927
(2,5-Dihydroxypyrrol-1-yl) hexadecanoate
CID 54247195
(2,5-Dihydroxypyrrol-1-yl) 5-(dithiolan-3-yl)pentanoate
CID 54293186
Bis(2,5-dihydroxypyrrol-1-yl) octanedioate
CID 54365501
(2,5-Dihydroxypyrrol-1-yl) 11-sulfanylundecanoate
CID 91565220
2,5-Dihydroxy-1-(4,4,5,5,6,6,7,7,7-nonafluoroheptanoyloxy)pyrrole-3-sulfonic acid
CID 90692071
(2,5-Dihydroxypyrrol-1-yl) 4,4,5,5,6,6,7,7,7-nonafluoroheptanoate
CID 90845127
Icosyl 2-(2,5-dihydroxypyrrol-1-yl)oxysulfonyl-3,3,3-trifluoro-2-(trifluoromethyl)propanoate
CID 90910392
(2,5-Dihydroxypyrrol-1-yl) 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoate
CID 90920224

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 11-(trifluoromethylsulfonyloxy)undecanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 11-(trifluoromethylsulfonyloxy)undecanoate (CID 91232631) is (2,5-dihydroxypyrrol-1-yl) 11-(trifluoromethylsulfonyloxy)undecanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 11-(trifluoromethylsulfonyloxy)undecanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 11-(trifluoromethylsulfonyloxy)undecanoate is O=C(CCCCCCCCCCOS(=O)(=O)C(F)(F)F)On1c(O)ccc1O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 11-(trifluoromethylsulfonyloxy)undecanoate?
The InChIKey is VNFIVLQBSXEABO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F3NO7S/c17-16(18,19)28(24,25)26-12-8-6-4-2-1-3-5-7-9-15(23)27-20-13(21)10-11-14(20)22/h10-11,21-22H,1-9,12H2.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 11-(trifluoromethylsulfonyloxy)undecanoate?
(2,5-dihydroxypyrrol-1-yl) 11-(trifluoromethylsulfonyloxy)undecanoate has a molecular weight of 431.43 g/mol, XLogP of 3.23, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 11-(trifluoromethylsulfonyloxy)undecanoate is sourced from PubChem (CID 91232631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).