1-[5-carboxy-2-phenoxy-3-(sulfinatoamino)phenyl]pyrrolidine

C17H17N2O5S- — CID 58033393

IUPAC1-[5-carboxy-2-phenoxy-3-(sulfinatoamino)phenyl]pyrrolidine
SMILESO=C(O)c1cc(NS(=O)[O-])c(Oc2ccccc2)c(N2CCCC2)c1
InChIInChI=1S/C17H18N2O5S/c20-17(21)12-10-14(18-25(22)23)16(24-13-6-2-1-3-7-13)15(11-12)19-8-4-5-9-19/h1-3,6-7,10-11,18H,4-5,8-9H2,(H,20,21)(H,22,23)/p-1
InChIKeyURQFZGVPGZARKY-UHFFFAOYSA-M
MW361.40 g/mol
LogP2.98
Rot. Bonds6

About 1-[5-carboxy-2-phenoxy-3-(sulfinatoamino)phenyl]pyrrolidine

1-[5-carboxy-2-phenoxy-3-(sulfinatoamino)phenyl]pyrrolidine (PubChem CID 58033393) has the molecular formula C17H17N2O5S- and a molecular weight of 361.40 g/mol. Its IUPAC name is 1-[5-carboxy-2-phenoxy-3-(sulfinatoamino)phenyl]pyrrolidine.

Molecular Properties

Compound Name1-[5-carboxy-2-phenoxy-3-(sulfinatoamino)phenyl]pyrrolidine
PubChem CID58033393
Molecular FormulaC17H17N2O5S-
Molecular Weight361.40 g/mol
Exact Mass361.09
IUPAC Name1-[5-carboxy-2-phenoxy-3-(sulfinatoamino)phenyl]pyrrolidine
SMILESO=C(O)c1cc(NS(=O)[O-])c(Oc2ccccc2)c(N2CCCC2)c1
InChIInChI=1S/C17H18N2O5S/c20-17(21)12-10-14(18-25(22)23)16(24-13-6-2-1-3-7-13)15(11-12)19-8-4-5-9-19/h1-3,6-7,10-11,18H,4-5,8-9H2,(H,20,21)(H,22,23)/p-1
InChIKeyURQFZGVPGZARKY-UHFFFAOYSA-M
XLogP2.98
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-carboxy-2-phenoxy-3-(sulfinatoamino)phenyl]pyrrolidine?
The IUPAC name of 1-[5-carboxy-2-phenoxy-3-(sulfinatoamino)phenyl]pyrrolidine (CID 58033393) is 1-[5-carboxy-2-phenoxy-3-(sulfinatoamino)phenyl]pyrrolidine.
What is the SMILES notation for 1-[5-carboxy-2-phenoxy-3-(sulfinatoamino)phenyl]pyrrolidine?
The canonical SMILES for 1-[5-carboxy-2-phenoxy-3-(sulfinatoamino)phenyl]pyrrolidine is O=C(O)c1cc(NS(=O)[O-])c(Oc2ccccc2)c(N2CCCC2)c1.
What is the InChIKey of 1-[5-carboxy-2-phenoxy-3-(sulfinatoamino)phenyl]pyrrolidine?
The InChIKey is URQFZGVPGZARKY-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H18N2O5S/c20-17(21)12-10-14(18-25(22)23)16(24-13-6-2-1-3-7-13)15(11-12)19-8-4-5-9-19/h1-3,6-7,10-11,18H,4-5,8-9H2,(H,20,21)(H,22,23)/p-1.
What are the key properties of 1-[5-carboxy-2-phenoxy-3-(sulfinatoamino)phenyl]pyrrolidine?
1-[5-carboxy-2-phenoxy-3-(sulfinatoamino)phenyl]pyrrolidine has a molecular weight of 361.40 g/mol, XLogP of 2.98, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-carboxy-2-phenoxy-3-(sulfinatoamino)phenyl]pyrrolidine is sourced from PubChem (CID 58033393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).