3-(2,5-dihydroxypyrrol-1-yl)oxysulfonylpropyl 2-methylbutanoate

C12H19NO7S — CID 91210028

IUPAC3-(2,5-dihydroxypyrrol-1-yl)oxysulfonylpropyl 2-methylbutanoate
SMILESCCC(C)C(=O)OCCCS(=O)(=O)On1c(O)ccc1O
InChIInChI=1S/C12H19NO7S/c1-3-9(2)12(16)19-7-4-8-21(17,18)20-13-10(14)5-6-11(13)15/h5-6,9,14-15H,3-4,7-8H2,1-2H3
InChIKeyIJQAFVUQRBTQLD-UHFFFAOYSA-N
MW321.35 g/mol
LogP0.64
Rot. Bonds8

About 3-(2,5-dihydroxypyrrol-1-yl)oxysulfonylpropyl 2-methylbutanoate

3-(2,5-dihydroxypyrrol-1-yl)oxysulfonylpropyl 2-methylbutanoate (PubChem CID 91210028) has the molecular formula C12H19NO7S and a molecular weight of 321.35 g/mol. Its IUPAC name is 3-(2,5-dihydroxypyrrol-1-yl)oxysulfonylpropyl 2-methylbutanoate.

Molecular Properties

Compound Name3-(2,5-dihydroxypyrrol-1-yl)oxysulfonylpropyl 2-methylbutanoate
PubChem CID91210028
Molecular FormulaC12H19NO7S
Molecular Weight321.35 g/mol
Exact Mass321.09
IUPAC Name3-(2,5-dihydroxypyrrol-1-yl)oxysulfonylpropyl 2-methylbutanoate
SMILESCCC(C)C(=O)OCCCS(=O)(=O)On1c(O)ccc1O
InChIInChI=1S/C12H19NO7S/c1-3-9(2)12(16)19-7-4-8-21(17,18)20-13-10(14)5-6-11(13)15/h5-6,9,14-15H,3-4,7-8H2,1-2H3
InChIKeyIJQAFVUQRBTQLD-UHFFFAOYSA-N
XLogP0.64
TPSA115.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.35
LogP ≤ 50.64
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

potassium 3-(2-methylbutanoyloxy)propane-1-sulfonate
CID 58819367
3-cyanopropyl 2-methylbutanoate
CID 59866982
propyl (2R)-2-methylbutanoate
CID 86306230
(4-methyl-3-oxohexyl) 2-methylbutanoate
CID 58175067
3-[4-[2-(4-cyanophenyl)ethynyl]phenoxy]propyl 2-methylbutanoate
CID 22976450
trimethyl-[3-(2-methylbutanoyloxy)propyl]azanium
CID 20764960
6-[4-[4-(methylideneamino)benzoyl]phenoxy]hexyl 2-methylbutanoate
CID 59887041
4-[dimethyl-[3-(2-methylbutanoyloxy)propyl]azaniumyl]butane-1-sulfonate
CID 59471098
6-[4-(4-methoxyphenyl)phenoxy]hexyl 2-methylbutanoate
CID 22983350
methane;2-methoxyethyl 2-methylbutanoate
CID 165084023
3-[2-methyl-4,6,8,10,12,14,16,18,20-nonakis(3-sulfonatopropoxycarbonyl)docosanoyl]oxypropane-1-sulfonate
CID 170528981
2-(methylcarbamoyloxy)ethyl 2-methylbutanoate
CID 160943792

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dihydroxypyrrol-1-yl)oxysulfonylpropyl 2-methylbutanoate?
The IUPAC name of 3-(2,5-dihydroxypyrrol-1-yl)oxysulfonylpropyl 2-methylbutanoate (CID 91210028) is 3-(2,5-dihydroxypyrrol-1-yl)oxysulfonylpropyl 2-methylbutanoate.
What is the SMILES notation for 3-(2,5-dihydroxypyrrol-1-yl)oxysulfonylpropyl 2-methylbutanoate?
The canonical SMILES for 3-(2,5-dihydroxypyrrol-1-yl)oxysulfonylpropyl 2-methylbutanoate is CCC(C)C(=O)OCCCS(=O)(=O)On1c(O)ccc1O.
What is the InChIKey of 3-(2,5-dihydroxypyrrol-1-yl)oxysulfonylpropyl 2-methylbutanoate?
The InChIKey is IJQAFVUQRBTQLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO7S/c1-3-9(2)12(16)19-7-4-8-21(17,18)20-13-10(14)5-6-11(13)15/h5-6,9,14-15H,3-4,7-8H2,1-2H3.
What are the key properties of 3-(2,5-dihydroxypyrrol-1-yl)oxysulfonylpropyl 2-methylbutanoate?
3-(2,5-dihydroxypyrrol-1-yl)oxysulfonylpropyl 2-methylbutanoate has a molecular weight of 321.35 g/mol, XLogP of 0.64, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dihydroxypyrrol-1-yl)oxysulfonylpropyl 2-methylbutanoate is sourced from PubChem (CID 91210028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).