2-[(2-aminopyrrolidin-1-yl)-phenylphosphanyl]benzenesulfonic acid

C16H19N2O3PS — CID 175018770

IUPAC2-[(2-aminopyrrolidin-1-yl)-phenylphosphanyl]benzenesulfonic acid
SMILESNC1CCCN1P(c1ccccc1)c1ccccc1S(=O)(=O)O
InChIInChI=1S/C16H19N2O3PS/c17-16-11-6-12-18(16)22(13-7-2-1-3-8-13)14-9-4-5-10-15(14)23(19,20)21/h1-5,7-10,16H,6,11-12,17H2,(H,19,20,21)
InChIKeyGQPSLJBKNLVAOI-UHFFFAOYSA-N
MW350.38 g/mol
LogP1.66
Rot. Bonds4

About 2-[(2-aminopyrrolidin-1-yl)-phenylphosphanyl]benzenesulfonic acid

2-[(2-aminopyrrolidin-1-yl)-phenylphosphanyl]benzenesulfonic acid (PubChem CID 175018770) has the molecular formula C16H19N2O3PS and a molecular weight of 350.38 g/mol. Its IUPAC name is 2-[(2-aminopyrrolidin-1-yl)-phenylphosphanyl]benzenesulfonic acid.

Molecular Properties

Compound Name2-[(2-aminopyrrolidin-1-yl)-phenylphosphanyl]benzenesulfonic acid
PubChem CID175018770
Molecular FormulaC16H19N2O3PS
Molecular Weight350.38 g/mol
Exact Mass350.09
IUPAC Name2-[(2-aminopyrrolidin-1-yl)-phenylphosphanyl]benzenesulfonic acid
SMILESNC1CCCN1P(c1ccccc1)c1ccccc1S(=O)(=O)O
InChIInChI=1S/C16H19N2O3PS/c17-16-11-6-12-18(16)22(13-7-2-1-3-8-13)14-9-4-5-10-15(14)23(19,20)21/h1-5,7-10,16H,6,11-12,17H2,(H,19,20,21)
InChIKeyGQPSLJBKNLVAOI-UHFFFAOYSA-N
XLogP1.66
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(1-diphenylphosphanylpyrrolidin-2-yl)pyrrolidin-1-yl]-diphenylphosphane
CID 85046658
2-[cyclohexyl(propan-2-yl)phosphanyl]benzenesulfonic acid
CID 130332339
1-(benzenesulfonyl)pyrrolidin-2-amine
CID 19623298
2-[[2-(benzenesulfonyl)phenyl]-phenylphosphanyl]benzenesulfonic acid;nickel
CID 174928340
2-[2-bis(2-sulfophenyl)phosphanylethyl-(2-sulfophenyl)phosphanyl]benzenesulfonic acid
CID 19368965
1-(2-bromophenyl)sulfonylpiperidin-2-amine
CID 43123733
[2-(diphenylphosphanylmethyl)pyrrolidin-1-yl]-diphenylphosphane
CID 53427371
2-cyclohexylbenzenesulfonic acid
CID 14574322
bis(1-methyl-4-phenyl-3-propan-2-ylidenepiperidine);naphthalene-1,5-disulfonic acid
CID 3041258
2-[(4-aminocyclohexyl)amino]benzenesulfonic acid
CID 54476877
2-dinaphthalen-2-ylphosphanylbenzenesulfonic acid
CID 87498654
2-(diphenylphosphanylmethyl)benzenesulfonic acid
CID 59163444

Frequently Asked Questions

What is the IUPAC name of 2-[(2-aminopyrrolidin-1-yl)-phenylphosphanyl]benzenesulfonic acid?
The IUPAC name of 2-[(2-aminopyrrolidin-1-yl)-phenylphosphanyl]benzenesulfonic acid (CID 175018770) is 2-[(2-aminopyrrolidin-1-yl)-phenylphosphanyl]benzenesulfonic acid.
What is the SMILES notation for 2-[(2-aminopyrrolidin-1-yl)-phenylphosphanyl]benzenesulfonic acid?
The canonical SMILES for 2-[(2-aminopyrrolidin-1-yl)-phenylphosphanyl]benzenesulfonic acid is NC1CCCN1P(c1ccccc1)c1ccccc1S(=O)(=O)O.
What is the InChIKey of 2-[(2-aminopyrrolidin-1-yl)-phenylphosphanyl]benzenesulfonic acid?
The InChIKey is GQPSLJBKNLVAOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N2O3PS/c17-16-11-6-12-18(16)22(13-7-2-1-3-8-13)14-9-4-5-10-15(14)23(19,20)21/h1-5,7-10,16H,6,11-12,17H2,(H,19,20,21).
What are the key properties of 2-[(2-aminopyrrolidin-1-yl)-phenylphosphanyl]benzenesulfonic acid?
2-[(2-aminopyrrolidin-1-yl)-phenylphosphanyl]benzenesulfonic acid has a molecular weight of 350.38 g/mol, XLogP of 1.66, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-aminopyrrolidin-1-yl)-phenylphosphanyl]benzenesulfonic acid is sourced from PubChem (CID 175018770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).