icosyl 2-(2,5-dihydroxypyrrol-1-yl)oxysulfonyl-3,3,3-trifluoro-2-(trifluoromethyl)propanoate

C28H45F6NO7S — CID 90910392

IUPACicosyl 2-(2,5-dihydroxypyrrol-1-yl)oxysulfonyl-3,3,3-trifluoro-2-(trifluoromethyl)propanoate
SMILESCCCCCCCCCCCCCCCCCCCCOC(=O)C(C(F)(F)F)(C(F)(F)F)S(=O)(=O)On1c(O)ccc1O
InChIInChI=1S/C28H45F6NO7S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-41-25(38)26(27(29,30)31,28(32,33)34)43(39,40)42-35-23(36)20-21-24(35)37/h20-21,36-37H,2-19,22H2,1H3
InChIKeyKBCRKEBSSFKNKC-UHFFFAOYSA-N
MW653.72 g/mol
LogP8.11
Rot. Bonds23

About icosyl 2-(2,5-dihydroxypyrrol-1-yl)oxysulfonyl-3,3,3-trifluoro-2-(trifluoromethyl)propanoate

icosyl 2-(2,5-dihydroxypyrrol-1-yl)oxysulfonyl-3,3,3-trifluoro-2-(trifluoromethyl)propanoate (PubChem CID 90910392) has the molecular formula C28H45F6NO7S and a molecular weight of 653.72 g/mol. Its IUPAC name is icosyl 2-(2,5-dihydroxypyrrol-1-yl)oxysulfonyl-3,3,3-trifluoro-2-(trifluoromethyl)propanoate.

Molecular Properties

Compound Nameicosyl 2-(2,5-dihydroxypyrrol-1-yl)oxysulfonyl-3,3,3-trifluoro-2-(trifluoromethyl)propanoate
PubChem CID90910392
Molecular FormulaC28H45F6NO7S
Molecular Weight653.72 g/mol
Exact Mass653.28
IUPAC Nameicosyl 2-(2,5-dihydroxypyrrol-1-yl)oxysulfonyl-3,3,3-trifluoro-2-(trifluoromethyl)propanoate
SMILESCCCCCCCCCCCCCCCCCCCCOC(=O)C(C(F)(F)F)(C(F)(F)F)S(=O)(=O)On1c(O)ccc1O
InChIInChI=1S/C28H45F6NO7S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-41-25(38)26(27(29,30)31,28(32,33)34)43(39,40)42-35-23(36)20-21-24(35)37/h20-21,36-37H,2-19,22H2,1H3
InChIKeyKBCRKEBSSFKNKC-UHFFFAOYSA-N
XLogP8.11
TPSA115.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds23
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.72
LogP ≤ 58.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Cyclopropyl 2-(2,5-dihydroxypyrrol-1-yl)oxysulfonyl-2,2-difluoroacetate
CID 90919224
Cyclooctyl 2-(2,5-dihydroxy-3-methylpyrrol-1-yl)oxysulfonyl-2,2-difluoroacetate
CID 91055735
Methyl 2-(2,5-dihydroxypyrrol-1-yl)oxysulfonyl-2,2-difluoroacetate
CID 91076463
(2,5-Dihydroxypyrrol-1-yl) 2-cyclohexyloxy-1,1-difluoroethanesulfonate
CID 91207751
(2,5-Dihydroxypyrrol-1-yl) 11-(trifluoromethylsulfonyloxy)undecanoate
CID 91232631
[2-(2,5-Dihydroxypyrrol-1-yl)oxysulfonyl-2,2-difluoroethyl] adamantane-1-carboxylate
CID 91242505
(2,5-Dihydroxypyrrol-1-yl) 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
CID 91245114
(2,5-Dihydroxypyrrol-1-yl) 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl carbonate
CID 123906704
16-O-(2,5-dihydroxypyrrol-1-yl) 1-O-methyl hexadecanedioate
CID 90729772
(2,5-Dihydroxypyrrol-1-yl) 12-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]dodecanoate
CID 90747044
4-O-(2,5-dihydroxypyrrol-1-yl) 1-O-dotriacontyl butanedioate
CID 90891257
1-O-tert-butyl 15-O-(2,5-dihydroxypyrrol-1-yl) pentadecanedioate
CID 91161650

Frequently Asked Questions

What is the IUPAC name of icosyl 2-(2,5-dihydroxypyrrol-1-yl)oxysulfonyl-3,3,3-trifluoro-2-(trifluoromethyl)propanoate?
The IUPAC name of icosyl 2-(2,5-dihydroxypyrrol-1-yl)oxysulfonyl-3,3,3-trifluoro-2-(trifluoromethyl)propanoate (CID 90910392) is icosyl 2-(2,5-dihydroxypyrrol-1-yl)oxysulfonyl-3,3,3-trifluoro-2-(trifluoromethyl)propanoate.
What is the SMILES notation for icosyl 2-(2,5-dihydroxypyrrol-1-yl)oxysulfonyl-3,3,3-trifluoro-2-(trifluoromethyl)propanoate?
The canonical SMILES for icosyl 2-(2,5-dihydroxypyrrol-1-yl)oxysulfonyl-3,3,3-trifluoro-2-(trifluoromethyl)propanoate is CCCCCCCCCCCCCCCCCCCCOC(=O)C(C(F)(F)F)(C(F)(F)F)S(=O)(=O)On1c(O)ccc1O.
What is the InChIKey of icosyl 2-(2,5-dihydroxypyrrol-1-yl)oxysulfonyl-3,3,3-trifluoro-2-(trifluoromethyl)propanoate?
The InChIKey is KBCRKEBSSFKNKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H45F6NO7S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-41-25(38)26(27(29,30)31,28(32,33)34)43(39,40)42-35-23(36)20-21-24(35)37/h20-21,36-37H,2-19,22H2,1H3.
What are the key properties of icosyl 2-(2,5-dihydroxypyrrol-1-yl)oxysulfonyl-3,3,3-trifluoro-2-(trifluoromethyl)propanoate?
icosyl 2-(2,5-dihydroxypyrrol-1-yl)oxysulfonyl-3,3,3-trifluoro-2-(trifluoromethyl)propanoate has a molecular weight of 653.72 g/mol, XLogP of 8.11, 23 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for icosyl 2-(2,5-dihydroxypyrrol-1-yl)oxysulfonyl-3,3,3-trifluoro-2-(trifluoromethyl)propanoate is sourced from PubChem (CID 90910392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).