1-[2-[3-(hydroxymethyl)phenyl]-3-phenylpropyl]-3-(sulfinatoamino)benzene

C22H22NO3S- — CID 57301065

IUPAC1-[2-[3-(hydroxymethyl)phenyl]-3-phenylpropyl]-3-(sulfinatoamino)benzene
SMILESO=S([O-])Nc1cccc(CC(Cc2ccccc2)c2cccc(CO)c2)c1
InChIInChI=1S/C22H23NO3S/c24-16-19-9-4-10-20(14-19)21(12-17-6-2-1-3-7-17)13-18-8-5-11-22(15-18)23-27(25)26/h1-11,14-15,21,23-24H,12-13,16H2,(H,25,26)/p-1
InChIKeyWKZMXTHQBMENJL-UHFFFAOYSA-M
MW380.49 g/mol
LogP3.95
Rot. Bonds8

About 1-[2-[3-(hydroxymethyl)phenyl]-3-phenylpropyl]-3-(sulfinatoamino)benzene

1-[2-[3-(hydroxymethyl)phenyl]-3-phenylpropyl]-3-(sulfinatoamino)benzene (PubChem CID 57301065) has the molecular formula C22H22NO3S- and a molecular weight of 380.49 g/mol. Its IUPAC name is 1-[2-[3-(hydroxymethyl)phenyl]-3-phenylpropyl]-3-(sulfinatoamino)benzene.

Molecular Properties

Compound Name1-[2-[3-(hydroxymethyl)phenyl]-3-phenylpropyl]-3-(sulfinatoamino)benzene
PubChem CID57301065
Molecular FormulaC22H22NO3S-
Molecular Weight380.49 g/mol
Exact Mass380.13
IUPAC Name1-[2-[3-(hydroxymethyl)phenyl]-3-phenylpropyl]-3-(sulfinatoamino)benzene
SMILESO=S([O-])Nc1cccc(CC(Cc2ccccc2)c2cccc(CO)c2)c1
InChIInChI=1S/C22H23NO3S/c24-16-19-9-4-10-20(14-19)21(12-17-6-2-1-3-7-17)13-18-8-5-11-22(15-18)23-27(25)26/h1-11,14-15,21,23-24H,12-13,16H2,(H,25,26)/p-1
InChIKeyWKZMXTHQBMENJL-UHFFFAOYSA-M
XLogP3.95
TPSA72.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-phenyl-3-[3-(sulfinoamino)phenyl]propyl]benzoic acid
CID 56985380
1-acetyl-3-[2-(4-fluorophenyl)-3-[3-(sulfinatoamino)phenyl]propyl]benzene
CID 57085876
[3-[1-phenyl-3-[3-(2H-tetrazol-5-yl)phenyl]propan-2-yl]phenyl]methanol
CID 57211358
1-propan-2-yl-3-(sulfinatoamino)benzene
CID 154626762
1-phenyl-3-(sulfinatoamino)benzene
CID 57143520
[3-(1-phenylbutan-2-ylamino)phenyl]methanol
CID 79007308
[3-[(3-methyl-2-phenylbutyl)amino]phenyl]methanol
CID 107875961
1-[2-(4-fluorophenyl)-3-[3-(sulfinoamino)phenyl]propyl]-3-(2-hydroxyacetyl)benzene
CID 57244740
3-amino-2-[3-(hydroxymethyl)phenyl]propan-1-ol
CID 90041405
2-cyclopentyloxy-N-[3-(hydroxymethyl)phenyl]-2-phenylacetamide
CID 110923698
ethanamine;(sulfinatoamino)benzene
CID 68776959
2-[[3-(hydroxymethyl)phenyl]sulfamoyl]acetic acid
CID 43712124

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(hydroxymethyl)phenyl]-3-phenylpropyl]-3-(sulfinatoamino)benzene?
The IUPAC name of 1-[2-[3-(hydroxymethyl)phenyl]-3-phenylpropyl]-3-(sulfinatoamino)benzene (CID 57301065) is 1-[2-[3-(hydroxymethyl)phenyl]-3-phenylpropyl]-3-(sulfinatoamino)benzene.
What is the SMILES notation for 1-[2-[3-(hydroxymethyl)phenyl]-3-phenylpropyl]-3-(sulfinatoamino)benzene?
The canonical SMILES for 1-[2-[3-(hydroxymethyl)phenyl]-3-phenylpropyl]-3-(sulfinatoamino)benzene is O=S([O-])Nc1cccc(CC(Cc2ccccc2)c2cccc(CO)c2)c1.
What is the InChIKey of 1-[2-[3-(hydroxymethyl)phenyl]-3-phenylpropyl]-3-(sulfinatoamino)benzene?
The InChIKey is WKZMXTHQBMENJL-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H23NO3S/c24-16-19-9-4-10-20(14-19)21(12-17-6-2-1-3-7-17)13-18-8-5-11-22(15-18)23-27(25)26/h1-11,14-15,21,23-24H,12-13,16H2,(H,25,26)/p-1.
What are the key properties of 1-[2-[3-(hydroxymethyl)phenyl]-3-phenylpropyl]-3-(sulfinatoamino)benzene?
1-[2-[3-(hydroxymethyl)phenyl]-3-phenylpropyl]-3-(sulfinatoamino)benzene has a molecular weight of 380.49 g/mol, XLogP of 3.95, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-(hydroxymethyl)phenyl]-3-phenylpropyl]-3-(sulfinatoamino)benzene is sourced from PubChem (CID 57301065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).