(2,5-dihydroxypyrrol-1-yl) (7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methanesulfonate

C14H21NO5S — CID 54553674

IUPAC(2,5-dihydroxypyrrol-1-yl) (7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methanesulfonate
SMILESCC1(C)C2CCC1(CS(=O)(=O)On1c(O)ccc1O)CC2
InChIInChI=1S/C14H21NO5S/c1-13(2)10-5-7-14(13,8-6-10)9-21(18,19)20-15-11(16)3-4-12(15)17/h3-4,10,16-17H,5-9H2,1-2H3
InChIKeyZLRGYQJNMCAZEI-UHFFFAOYSA-N
MW315.39 g/mol
LogP1.87
Rot. Bonds4

About (2,5-dihydroxypyrrol-1-yl) (7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methanesulfonate

(2,5-dihydroxypyrrol-1-yl) (7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methanesulfonate (PubChem CID 54553674) has the molecular formula C14H21NO5S and a molecular weight of 315.39 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) (7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methanesulfonate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) (7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methanesulfonate
PubChem CID54553674
Molecular FormulaC14H21NO5S
Molecular Weight315.39 g/mol
Exact Mass315.11
IUPAC Name(2,5-dihydroxypyrrol-1-yl) (7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methanesulfonate
SMILESCC1(C)C2CCC1(CS(=O)(=O)On1c(O)ccc1O)CC2
InChIInChI=1S/C14H21NO5S/c1-13(2)10-5-7-14(13,8-6-10)9-21(18,19)20-15-11(16)3-4-12(15)17/h3-4,10,16-17H,5-9H2,1-2H3
InChIKeyZLRGYQJNMCAZEI-UHFFFAOYSA-N
XLogP1.87
TPSA88.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2,5-Dihydroxypyrrol-1-yl) 1,1,2,2-tetrafluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate
CID 90774955
(2,5-Dihydroxypyrrol-1-yl) 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate
CID 90800471
(2,5-Dihydroxypyrrol-1-yl) 2-(14-bicyclo[11.2.2]heptadecanyl)-1,1,2,2-tetrafluoroethanesulfonate
CID 91029642
1-[(2,5-Dihydroxypyrrol-1-yl)sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 53974555
(2,5-Dihydroxypyrrol-1-yl) octane-1-sulfonate
CID 54249253
(2,5-Dihydroxypyrrol-1-yl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
CID 54564792
(2,5-Dihydroxypyrrol-1-yl) dodecane-1-sulfonate
CID 91054311
2-(2,5-Dihydroxypyrrol-1-yl)sulfanylethyl bicyclo[2.2.1]heptane-2-sulfonate
CID 123280717

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) (7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methanesulfonate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) (7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methanesulfonate (CID 54553674) is (2,5-dihydroxypyrrol-1-yl) (7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methanesulfonate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) (7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methanesulfonate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) (7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methanesulfonate is CC1(C)C2CCC1(CS(=O)(=O)On1c(O)ccc1O)CC2.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) (7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methanesulfonate?
The InChIKey is ZLRGYQJNMCAZEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO5S/c1-13(2)10-5-7-14(13,8-6-10)9-21(18,19)20-15-11(16)3-4-12(15)17/h3-4,10,16-17H,5-9H2,1-2H3.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) (7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methanesulfonate?
(2,5-dihydroxypyrrol-1-yl) (7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methanesulfonate has a molecular weight of 315.39 g/mol, XLogP of 1.87, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) (7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methanesulfonate is sourced from PubChem (CID 54553674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).