(2,5-dihydroxypyrrol-1-yl) 2-cyclohexyloxy-1,1-difluoroethanesulfonate

C12H17F2NO6S — CID 91207751

IUPAC(2,5-dihydroxypyrrol-1-yl) 2-cyclohexyloxy-1,1-difluoroethanesulfonate
SMILESO=S(=O)(On1c(O)ccc1O)C(F)(F)COC1CCCCC1
InChIInChI=1S/C12H17F2NO6S/c13-12(14,8-20-9-4-2-1-3-5-9)22(18,19)21-15-10(16)6-7-11(15)17/h6-7,9,16-17H,1-5,8H2
InChIKeyGQDSCPJGLMTJCP-UHFFFAOYSA-N
MW341.33 g/mol
LogP1.60
Rot. Bonds6

About (2,5-dihydroxypyrrol-1-yl) 2-cyclohexyloxy-1,1-difluoroethanesulfonate

(2,5-dihydroxypyrrol-1-yl) 2-cyclohexyloxy-1,1-difluoroethanesulfonate (PubChem CID 91207751) has the molecular formula C12H17F2NO6S and a molecular weight of 341.33 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 2-cyclohexyloxy-1,1-difluoroethanesulfonate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 2-cyclohexyloxy-1,1-difluoroethanesulfonate
PubChem CID91207751
Molecular FormulaC12H17F2NO6S
Molecular Weight341.33 g/mol
Exact Mass341.07
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 2-cyclohexyloxy-1,1-difluoroethanesulfonate
SMILESO=S(=O)(On1c(O)ccc1O)C(F)(F)COC1CCCCC1
InChIInChI=1S/C12H17F2NO6S/c13-12(14,8-20-9-4-2-1-3-5-9)22(18,19)21-15-10(16)6-7-11(15)17/h6-7,9,16-17H,1-5,8H2
InChIKeyGQDSCPJGLMTJCP-UHFFFAOYSA-N
XLogP1.60
TPSA97.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.33
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2,5-Dihydroxypyrrol-1-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 54159390
(2,5-Dihydroxypyrrol-1-yl) trifluoromethanesulfonate
CID 54270690
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
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) 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) 1,1,2,2-tetrafluoro-4-hydroxybutane-1-sulfonate
CID 123435068
(2,5-Dihydroxypyrrol-1-yl) trifluoromethanesulfinate
CID 123539093
(2,5-Dihydroxypyrrol-1-yl) 1,1-difluoro-2-hydroxyethanesulfonate
CID 123601513
(2,5-Dihydroxypyrrol-1-yl) 1,1-difluoropropane-1-sulfonate
CID 123978946
(2,5-Dihydroxypyrrol-1-yl) pentane-1-sulfonate
CID 54187658

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 2-cyclohexyloxy-1,1-difluoroethanesulfonate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 2-cyclohexyloxy-1,1-difluoroethanesulfonate (CID 91207751) is (2,5-dihydroxypyrrol-1-yl) 2-cyclohexyloxy-1,1-difluoroethanesulfonate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 2-cyclohexyloxy-1,1-difluoroethanesulfonate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 2-cyclohexyloxy-1,1-difluoroethanesulfonate is O=S(=O)(On1c(O)ccc1O)C(F)(F)COC1CCCCC1.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 2-cyclohexyloxy-1,1-difluoroethanesulfonate?
The InChIKey is GQDSCPJGLMTJCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2NO6S/c13-12(14,8-20-9-4-2-1-3-5-9)22(18,19)21-15-10(16)6-7-11(15)17/h6-7,9,16-17H,1-5,8H2.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 2-cyclohexyloxy-1,1-difluoroethanesulfonate?
(2,5-dihydroxypyrrol-1-yl) 2-cyclohexyloxy-1,1-difluoroethanesulfonate has a molecular weight of 341.33 g/mol, XLogP of 1.60, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 2-cyclohexyloxy-1,1-difluoroethanesulfonate is sourced from PubChem (CID 91207751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).