cyclooctyl 2-(2,5-dihydroxy-3-methylpyrrol-1-yl)oxysulfonyl-2,2-difluoroacetate

C15H21F2NO7S — CID 91055735

IUPACcyclooctyl 2-(2,5-dihydroxy-3-methylpyrrol-1-yl)oxysulfonyl-2,2-difluoroacetate
SMILESCc1cc(O)n(OS(=O)(=O)C(F)(F)C(=O)OC2CCCCCCC2)c1O
InChIInChI=1S/C15H21F2NO7S/c1-10-9-12(19)18(13(10)20)25-26(22,23)15(16,17)14(21)24-11-7-5-3-2-4-6-8-11/h9,11,19-20H,2-8H2,1H3
InChIKeyJFSYEIWTPWNUPB-UHFFFAOYSA-N
MW397.40 g/mol
LogP2.22
Rot. Bonds5

About cyclooctyl 2-(2,5-dihydroxy-3-methylpyrrol-1-yl)oxysulfonyl-2,2-difluoroacetate

cyclooctyl 2-(2,5-dihydroxy-3-methylpyrrol-1-yl)oxysulfonyl-2,2-difluoroacetate (PubChem CID 91055735) has the molecular formula C15H21F2NO7S and a molecular weight of 397.40 g/mol. Its IUPAC name is cyclooctyl 2-(2,5-dihydroxy-3-methylpyrrol-1-yl)oxysulfonyl-2,2-difluoroacetate.

Molecular Properties

Compound Namecyclooctyl 2-(2,5-dihydroxy-3-methylpyrrol-1-yl)oxysulfonyl-2,2-difluoroacetate
PubChem CID91055735
Molecular FormulaC15H21F2NO7S
Molecular Weight397.40 g/mol
Exact Mass397.10
IUPAC Namecyclooctyl 2-(2,5-dihydroxy-3-methylpyrrol-1-yl)oxysulfonyl-2,2-difluoroacetate
SMILESCc1cc(O)n(OS(=O)(=O)C(F)(F)C(=O)OC2CCCCCCC2)c1O
InChIInChI=1S/C15H21F2NO7S/c1-10-9-12(19)18(13(10)20)25-26(22,23)15(16,17)14(21)24-11-7-5-3-2-4-6-8-11/h9,11,19-20H,2-8H2,1H3
InChIKeyJFSYEIWTPWNUPB-UHFFFAOYSA-N
XLogP2.22
TPSA115.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.40
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

Icosyl 2-(2,5-dihydroxypyrrol-1-yl)oxysulfonyl-3,3,3-trifluoro-2-(trifluoromethyl)propanoate
CID 90910392
Cyclopropyl 2-(2,5-dihydroxypyrrol-1-yl)oxysulfonyl-2,2-difluoroacetate
CID 90919224
(2,5-Dihydroxypyrrol-1-yl) 2-cyclohexyloxy-1,1-difluoroethanesulfonate
CID 91207751
(2,5-Dihydroxypyrrol-1-yl) 11-(trifluoromethylsulfonyloxy)undecanoate
CID 91232631

Frequently Asked Questions

What is the IUPAC name of cyclooctyl 2-(2,5-dihydroxy-3-methylpyrrol-1-yl)oxysulfonyl-2,2-difluoroacetate?
The IUPAC name of cyclooctyl 2-(2,5-dihydroxy-3-methylpyrrol-1-yl)oxysulfonyl-2,2-difluoroacetate (CID 91055735) is cyclooctyl 2-(2,5-dihydroxy-3-methylpyrrol-1-yl)oxysulfonyl-2,2-difluoroacetate.
What is the SMILES notation for cyclooctyl 2-(2,5-dihydroxy-3-methylpyrrol-1-yl)oxysulfonyl-2,2-difluoroacetate?
The canonical SMILES for cyclooctyl 2-(2,5-dihydroxy-3-methylpyrrol-1-yl)oxysulfonyl-2,2-difluoroacetate is Cc1cc(O)n(OS(=O)(=O)C(F)(F)C(=O)OC2CCCCCCC2)c1O.
What is the InChIKey of cyclooctyl 2-(2,5-dihydroxy-3-methylpyrrol-1-yl)oxysulfonyl-2,2-difluoroacetate?
The InChIKey is JFSYEIWTPWNUPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F2NO7S/c1-10-9-12(19)18(13(10)20)25-26(22,23)15(16,17)14(21)24-11-7-5-3-2-4-6-8-11/h9,11,19-20H,2-8H2,1H3.
What are the key properties of cyclooctyl 2-(2,5-dihydroxy-3-methylpyrrol-1-yl)oxysulfonyl-2,2-difluoroacetate?
cyclooctyl 2-(2,5-dihydroxy-3-methylpyrrol-1-yl)oxysulfonyl-2,2-difluoroacetate has a molecular weight of 397.40 g/mol, XLogP of 2.22, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cyclooctyl 2-(2,5-dihydroxy-3-methylpyrrol-1-yl)oxysulfonyl-2,2-difluoroacetate is sourced from PubChem (CID 91055735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).