(2,5-dihydroxypyrrol-1-yl) dodecane-1-sulfonate

C16H29NO5S — CID 91054311

IUPAC(2,5-dihydroxypyrrol-1-yl) dodecane-1-sulfonate
SMILESCCCCCCCCCCCCS(=O)(=O)On1c(O)ccc1O
InChIInChI=1S/C16H29NO5S/c1-2-3-4-5-6-7-8-9-10-11-14-23(20,21)22-17-15(18)12-13-16(17)19/h12-13,18-19H,2-11,14H2,1H3
InChIKeyKFOWRZZGIREHTG-UHFFFAOYSA-N
MW347.48 g/mol
LogP3.58
Rot. Bonds13

About (2,5-dihydroxypyrrol-1-yl) dodecane-1-sulfonate

(2,5-dihydroxypyrrol-1-yl) dodecane-1-sulfonate (PubChem CID 91054311) has the molecular formula C16H29NO5S and a molecular weight of 347.48 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) dodecane-1-sulfonate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) dodecane-1-sulfonate
PubChem CID91054311
Molecular FormulaC16H29NO5S
Molecular Weight347.48 g/mol
Exact Mass347.18
IUPAC Name(2,5-dihydroxypyrrol-1-yl) dodecane-1-sulfonate
SMILESCCCCCCCCCCCCS(=O)(=O)On1c(O)ccc1O
InChIInChI=1S/C16H29NO5S/c1-2-3-4-5-6-7-8-9-10-11-14-23(20,21)22-17-15(18)12-13-16(17)19/h12-13,18-19H,2-11,14H2,1H3
InChIKeyKFOWRZZGIREHTG-UHFFFAOYSA-N
XLogP3.58
TPSA88.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2,5-Dihydroxypyrrol-1-yl)ethanesulfonic acid
CID 54209766
1-Propylsulfanylpyrrole-2,5-diol
CID 124033477
(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
(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) ethanesulfonate
CID 53676802
(2,5-Dihydroxypyrrol-1-yl) 2-chloroethanesulfonate
CID 53850370
(1,2,5-Trihydroxypyrrol-3-yl)methanesulfonic acid
CID 53854729

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) dodecane-1-sulfonate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) dodecane-1-sulfonate (CID 91054311) is (2,5-dihydroxypyrrol-1-yl) dodecane-1-sulfonate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) dodecane-1-sulfonate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) dodecane-1-sulfonate is CCCCCCCCCCCCS(=O)(=O)On1c(O)ccc1O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) dodecane-1-sulfonate?
The InChIKey is KFOWRZZGIREHTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO5S/c1-2-3-4-5-6-7-8-9-10-11-14-23(20,21)22-17-15(18)12-13-16(17)19/h12-13,18-19H,2-11,14H2,1H3.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) dodecane-1-sulfonate?
(2,5-dihydroxypyrrol-1-yl) dodecane-1-sulfonate has a molecular weight of 347.48 g/mol, XLogP of 3.58, 13 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) dodecane-1-sulfonate is sourced from PubChem (CID 91054311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).