benzenesulfonate;pyrrolidin-1-ium

C10H15NO3S — CID 87457667

IUPACbenzenesulfonate;pyrrolidin-1-ium
SMILESC1CC[NH2+]C1.O=S(=O)([O-])c1ccccc1
InChIInChI=1S/C6H6O3S.C4H9N/c7-10(8,9)6-4-2-1-3-5-6;1-2-4-5-3-1/h1-5H,(H,7,8,9);5H,1-4H2
InChIKeyFFVMTMOJVZYJAF-UHFFFAOYSA-N
MW229.30 g/mol
LogP-0.07
Rot. Bonds1

About benzenesulfonate;pyrrolidin-1-ium

benzenesulfonate;pyrrolidin-1-ium (PubChem CID 87457667) has the molecular formula C10H15NO3S and a molecular weight of 229.30 g/mol. Its IUPAC name is benzenesulfonate;pyrrolidin-1-ium.

Molecular Properties

Compound Namebenzenesulfonate;pyrrolidin-1-ium
PubChem CID87457667
Molecular FormulaC10H15NO3S
Molecular Weight229.30 g/mol
Exact Mass229.08
IUPAC Namebenzenesulfonate;pyrrolidin-1-ium
SMILESC1CC[NH2+]C1.O=S(=O)([O-])c1ccccc1
InChIInChI=1S/C6H6O3S.C4H9N/c7-10(8,9)6-4-2-1-3-5-6;1-2-4-5-3-1/h1-5H,(H,7,8,9);5H,1-4H2
InChIKeyFFVMTMOJVZYJAF-UHFFFAOYSA-N
XLogP-0.07
TPSA73.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.30
LogP ≤ 5-0.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzenesulfonate;pyrrolidin-1-ium?
The IUPAC name of benzenesulfonate;pyrrolidin-1-ium (CID 87457667) is benzenesulfonate;pyrrolidin-1-ium.
What is the SMILES notation for benzenesulfonate;pyrrolidin-1-ium?
The canonical SMILES for benzenesulfonate;pyrrolidin-1-ium is C1CC[NH2+]C1.O=S(=O)([O-])c1ccccc1.
What is the InChIKey of benzenesulfonate;pyrrolidin-1-ium?
The InChIKey is FFVMTMOJVZYJAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O3S.C4H9N/c7-10(8,9)6-4-2-1-3-5-6;1-2-4-5-3-1/h1-5H,(H,7,8,9);5H,1-4H2.
What are the key properties of benzenesulfonate;pyrrolidin-1-ium?
benzenesulfonate;pyrrolidin-1-ium has a molecular weight of 229.30 g/mol, XLogP of -0.07, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzenesulfonate;pyrrolidin-1-ium is sourced from PubChem (CID 87457667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).