3-[2-phenyl-3-[3-(sulfinoamino)phenyl]propyl]benzoic acid

C22H21NO4S — CID 56985380

IUPAC3-[2-phenyl-3-[3-(sulfinoamino)phenyl]propyl]benzoic acid
SMILESO=C(O)c1cccc(CC(Cc2cccc(NS(=O)O)c2)c2ccccc2)c1
InChIInChI=1S/C22H21NO4S/c24-22(25)19-10-4-6-16(12-19)13-20(18-8-2-1-3-9-18)14-17-7-5-11-21(15-17)23-28(26)27/h1-12,15,20,23H,13-14H2,(H,24,25)(H,26,27)
InChIKeySBBWRSBTLHFWPB-UHFFFAOYSA-N
MW395.48 g/mol
LogP4.50
Rot. Bonds8

About 3-[2-phenyl-3-[3-(sulfinoamino)phenyl]propyl]benzoic acid

3-[2-phenyl-3-[3-(sulfinoamino)phenyl]propyl]benzoic acid (PubChem CID 56985380) has the molecular formula C22H21NO4S and a molecular weight of 395.48 g/mol. Its IUPAC name is 3-[2-phenyl-3-[3-(sulfinoamino)phenyl]propyl]benzoic acid.

Molecular Properties

Compound Name3-[2-phenyl-3-[3-(sulfinoamino)phenyl]propyl]benzoic acid
PubChem CID56985380
Molecular FormulaC22H21NO4S
Molecular Weight395.48 g/mol
Exact Mass395.12
IUPAC Name3-[2-phenyl-3-[3-(sulfinoamino)phenyl]propyl]benzoic acid
SMILESO=C(O)c1cccc(CC(Cc2cccc(NS(=O)O)c2)c2ccccc2)c1
InChIInChI=1S/C22H21NO4S/c24-22(25)19-10-4-6-16(12-19)13-20(18-8-2-1-3-9-18)14-17-7-5-11-21(15-17)23-28(26)27/h1-12,15,20,23H,13-14H2,(H,24,25)(H,26,27)
InChIKeySBBWRSBTLHFWPB-UHFFFAOYSA-N
XLogP4.50
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(4-fluorophenyl)-3-[3-(sulfinoamino)phenyl]propyl]-3-(2-hydroxyacetyl)benzene
CID 57244740
1-[2-[3-(hydroxymethyl)phenyl]-3-phenylpropyl]-3-(sulfinatoamino)benzene
CID 57301065
1-acetyl-3-[2-(4-fluorophenyl)-3-[3-(sulfinatoamino)phenyl]propyl]benzene
CID 57085876
3-[(3S)-3-hydroxy-3-phenylpropyl]benzoic acid
CID 125468319
3-[2-[3-(2,2-dihydroxyethyl)phenyl]ethyl]benzoic acid
CID 18682979
3-(1-chloro-2-phenylethyl)benzoic acid
CID 50887894
3-[(2-methoxy-2-oxo-1-phenylethyl)sulfinylmethyl]benzoic acid
CID 123109865
3-[2-[3-[(2,6-difluorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid
CID 68689417
3-(2-fluoropropyl)benzoic acid
CID 84658380
3-(2-bromopropyl)benzoic acid
CID 174573518
3-(3-amino-2-hydroxypropyl)benzoic acid
CID 83442546
2-hydroxy-1-[3-(2-phenyl-3-pyridin-3-ylpropyl)phenyl]ethanone
CID 57033647

Frequently Asked Questions

What is the IUPAC name of 3-[2-phenyl-3-[3-(sulfinoamino)phenyl]propyl]benzoic acid?
The IUPAC name of 3-[2-phenyl-3-[3-(sulfinoamino)phenyl]propyl]benzoic acid (CID 56985380) is 3-[2-phenyl-3-[3-(sulfinoamino)phenyl]propyl]benzoic acid.
What is the SMILES notation for 3-[2-phenyl-3-[3-(sulfinoamino)phenyl]propyl]benzoic acid?
The canonical SMILES for 3-[2-phenyl-3-[3-(sulfinoamino)phenyl]propyl]benzoic acid is O=C(O)c1cccc(CC(Cc2cccc(NS(=O)O)c2)c2ccccc2)c1.
What is the InChIKey of 3-[2-phenyl-3-[3-(sulfinoamino)phenyl]propyl]benzoic acid?
The InChIKey is SBBWRSBTLHFWPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO4S/c24-22(25)19-10-4-6-16(12-19)13-20(18-8-2-1-3-9-18)14-17-7-5-11-21(15-17)23-28(26)27/h1-12,15,20,23H,13-14H2,(H,24,25)(H,26,27).
What are the key properties of 3-[2-phenyl-3-[3-(sulfinoamino)phenyl]propyl]benzoic acid?
3-[2-phenyl-3-[3-(sulfinoamino)phenyl]propyl]benzoic acid has a molecular weight of 395.48 g/mol, XLogP of 4.50, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-phenyl-3-[3-(sulfinoamino)phenyl]propyl]benzoic acid is sourced from PubChem (CID 56985380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).