3-pyrrol-1-ylpropyl methanesulfonate

C8H13NO3S — CID 59718383

IUPAC3-pyrrol-1-ylpropyl methanesulfonate
SMILESCS(=O)(=O)OCCCn1cccc1
InChIInChI=1S/C8H13NO3S/c1-13(10,11)12-8-4-7-9-5-2-3-6-9/h2-3,5-6H,4,7-8H2,1H3
InChIKeyJWDNYJJXCLWHSJ-UHFFFAOYSA-N
MW203.26 g/mol
LogP0.85
Rot. Bonds5

About 3-pyrrol-1-ylpropyl methanesulfonate

3-pyrrol-1-ylpropyl methanesulfonate (PubChem CID 59718383) has the molecular formula C8H13NO3S and a molecular weight of 203.26 g/mol. Its IUPAC name is 3-pyrrol-1-ylpropyl methanesulfonate.

Molecular Properties

Compound Name3-pyrrol-1-ylpropyl methanesulfonate
PubChem CID59718383
Molecular FormulaC8H13NO3S
Molecular Weight203.26 g/mol
Exact Mass203.06
IUPAC Name3-pyrrol-1-ylpropyl methanesulfonate
SMILESCS(=O)(=O)OCCCn1cccc1
InChIInChI=1S/C8H13NO3S/c1-13(10,11)12-8-4-7-9-5-2-3-6-9/h2-3,5-6H,4,7-8H2,1H3
InChIKeyJWDNYJJXCLWHSJ-UHFFFAOYSA-N
XLogP0.85
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.26
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-pyrrol-1-ylpropyl methanesulfonate?
The IUPAC name of 3-pyrrol-1-ylpropyl methanesulfonate (CID 59718383) is 3-pyrrol-1-ylpropyl methanesulfonate.
What is the SMILES notation for 3-pyrrol-1-ylpropyl methanesulfonate?
The canonical SMILES for 3-pyrrol-1-ylpropyl methanesulfonate is CS(=O)(=O)OCCCn1cccc1.
What is the InChIKey of 3-pyrrol-1-ylpropyl methanesulfonate?
The InChIKey is JWDNYJJXCLWHSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3S/c1-13(10,11)12-8-4-7-9-5-2-3-6-9/h2-3,5-6H,4,7-8H2,1H3.
What are the key properties of 3-pyrrol-1-ylpropyl methanesulfonate?
3-pyrrol-1-ylpropyl methanesulfonate has a molecular weight of 203.26 g/mol, XLogP of 0.85, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyrrol-1-ylpropyl methanesulfonate is sourced from PubChem (CID 59718383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).