[2-amino-3-(benzenesulfonyloxy)-3-phenylpropyl] benzenesulfonate

C21H21NO6S2 — CID 140652938

IUPAC[2-amino-3-(benzenesulfonyloxy)-3-phenylpropyl] benzenesulfonate
SMILESNC(COS(=O)(=O)c1ccccc1)C(OS(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C21H21NO6S2/c22-20(16-27-29(23,24)18-12-6-2-7-13-18)21(17-10-4-1-5-11-17)28-30(25,26)19-14-8-3-9-15-19/h1-15,20-21H,16,22H2
InChIKeyXYBPWVRSGVZGTA-UHFFFAOYSA-N
MW447.53 g/mol
LogP2.87
Rot. Bonds9

About [2-amino-3-(benzenesulfonyloxy)-3-phenylpropyl] benzenesulfonate

[2-amino-3-(benzenesulfonyloxy)-3-phenylpropyl] benzenesulfonate (PubChem CID 140652938) has the molecular formula C21H21NO6S2 and a molecular weight of 447.53 g/mol. Its IUPAC name is [2-amino-3-(benzenesulfonyloxy)-3-phenylpropyl] benzenesulfonate.

Molecular Properties

Compound Name[2-amino-3-(benzenesulfonyloxy)-3-phenylpropyl] benzenesulfonate
PubChem CID140652938
Molecular FormulaC21H21NO6S2
Molecular Weight447.53 g/mol
Exact Mass447.08
IUPAC Name[2-amino-3-(benzenesulfonyloxy)-3-phenylpropyl] benzenesulfonate
SMILESNC(COS(=O)(=O)c1ccccc1)C(OS(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C21H21NO6S2/c22-20(16-27-29(23,24)18-12-6-2-7-13-18)21(17-10-4-1-5-11-17)28-30(25,26)19-14-8-3-9-15-19/h1-15,20-21H,16,22H2
InChIKeyXYBPWVRSGVZGTA-UHFFFAOYSA-N
XLogP2.87
TPSA112.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.53
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[4-(4-methylphenyl)sulfonyloxy-2,3-diphenylbutyl] 4-methylbenzenesulfonate
CID 13053257
2-propylpentyl benzenesulfonate
CID 88768227
[(1S)-1-(4-bromophenyl)-2,2-dichloroethyl] benzenesulfonate
CID 2333012
4-(benzenesulfonyloxy)hexan-3-yl benzenesulfonate
CID 89440686
benzenesulfonyl 2-amino-2-phenylacetate
CID 88833144
[(1S,2S)-2-amino-1,2-diphenylethyl] methanesulfonate
CID 101113765
4-(benzenesulfonyloxy)-2-ethyl-3-hydroxybutanoic acid
CID 87962131
(2-bromo-1-deuterio-1-phenylethyl) benzenesulfonate
CID 10871584
Hydroxymethyl benzenesulfonate--aluminium (1/1)
CID 57354388
1,6-diaminohexyl benzenesulfonate
CID 174863758
2,4-bis(benzenesulfonyloxy)butanoic acid
CID 57134132
2-methylpropyl 4-phenylbenzenesulfonate
CID 139894245

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-(benzenesulfonyloxy)-3-phenylpropyl] benzenesulfonate?
The IUPAC name of [2-amino-3-(benzenesulfonyloxy)-3-phenylpropyl] benzenesulfonate (CID 140652938) is [2-amino-3-(benzenesulfonyloxy)-3-phenylpropyl] benzenesulfonate.
What is the SMILES notation for [2-amino-3-(benzenesulfonyloxy)-3-phenylpropyl] benzenesulfonate?
The canonical SMILES for [2-amino-3-(benzenesulfonyloxy)-3-phenylpropyl] benzenesulfonate is NC(COS(=O)(=O)c1ccccc1)C(OS(=O)(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [2-amino-3-(benzenesulfonyloxy)-3-phenylpropyl] benzenesulfonate?
The InChIKey is XYBPWVRSGVZGTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO6S2/c22-20(16-27-29(23,24)18-12-6-2-7-13-18)21(17-10-4-1-5-11-17)28-30(25,26)19-14-8-3-9-15-19/h1-15,20-21H,16,22H2.
What are the key properties of [2-amino-3-(benzenesulfonyloxy)-3-phenylpropyl] benzenesulfonate?
[2-amino-3-(benzenesulfonyloxy)-3-phenylpropyl] benzenesulfonate has a molecular weight of 447.53 g/mol, XLogP of 2.87, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-3-(benzenesulfonyloxy)-3-phenylpropyl] benzenesulfonate is sourced from PubChem (CID 140652938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).