1-dodecyl-3-(2-hydroxyethylsulfinyl)pyrrole-2,5-diol

C18H33NO4S — CID 54053888

IUPAC1-dodecyl-3-(2-hydroxyethylsulfinyl)pyrrole-2,5-diol
SMILESCCCCCCCCCCCCn1c(O)cc(S(=O)CCO)c1O
InChIInChI=1S/C18H33NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-19-17(21)15-16(18(19)22)24(23)14-13-20/h15,20-22H,2-14H2,1H3
InChIKeyLUWBWXMRRAGNGY-UHFFFAOYSA-N
MW359.53 g/mol
LogP3.92
Rot. Bonds14

About 1-dodecyl-3-(2-hydroxyethylsulfinyl)pyrrole-2,5-diol

1-dodecyl-3-(2-hydroxyethylsulfinyl)pyrrole-2,5-diol (PubChem CID 54053888) has the molecular formula C18H33NO4S and a molecular weight of 359.53 g/mol. Its IUPAC name is 1-dodecyl-3-(2-hydroxyethylsulfinyl)pyrrole-2,5-diol.

Molecular Properties

Compound Name1-dodecyl-3-(2-hydroxyethylsulfinyl)pyrrole-2,5-diol
PubChem CID54053888
Molecular FormulaC18H33NO4S
Molecular Weight359.53 g/mol
Exact Mass359.21
IUPAC Name1-dodecyl-3-(2-hydroxyethylsulfinyl)pyrrole-2,5-diol
SMILESCCCCCCCCCCCCn1c(O)cc(S(=O)CCO)c1O
InChIInChI=1S/C18H33NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-19-17(21)15-16(18(19)22)24(23)14-13-20/h15,20-22H,2-14H2,1H3
InChIKeyLUWBWXMRRAGNGY-UHFFFAOYSA-N
XLogP3.92
TPSA82.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.53
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-dodecyl-3-(2-hydroxyethylsulfinyl)pyrrole-2,5-diol?
The IUPAC name of 1-dodecyl-3-(2-hydroxyethylsulfinyl)pyrrole-2,5-diol (CID 54053888) is 1-dodecyl-3-(2-hydroxyethylsulfinyl)pyrrole-2,5-diol.
What is the SMILES notation for 1-dodecyl-3-(2-hydroxyethylsulfinyl)pyrrole-2,5-diol?
The canonical SMILES for 1-dodecyl-3-(2-hydroxyethylsulfinyl)pyrrole-2,5-diol is CCCCCCCCCCCCn1c(O)cc(S(=O)CCO)c1O.
What is the InChIKey of 1-dodecyl-3-(2-hydroxyethylsulfinyl)pyrrole-2,5-diol?
The InChIKey is LUWBWXMRRAGNGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-19-17(21)15-16(18(19)22)24(23)14-13-20/h15,20-22H,2-14H2,1H3.
What are the key properties of 1-dodecyl-3-(2-hydroxyethylsulfinyl)pyrrole-2,5-diol?
1-dodecyl-3-(2-hydroxyethylsulfinyl)pyrrole-2,5-diol has a molecular weight of 359.53 g/mol, XLogP of 3.92, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodecyl-3-(2-hydroxyethylsulfinyl)pyrrole-2,5-diol is sourced from PubChem (CID 54053888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).