bis([(1R)-1-phenylethyl]azanium);4-(4-sulfonatophenyl)benzenesulfonate

C28H32N2O6S2 — CID 139196424

IUPACbis([(1R)-1-phenylethyl]azanium);4-(4-sulfonatophenyl)benzenesulfonate
SMILESC[C@@H]([NH3+])c1ccccc1.C[C@@H]([NH3+])c1ccccc1.O=S(=O)([O-])c1ccc(-c2ccc(S(=O)(=O)[O-])cc2)cc1
InChIInChI=1S/C12H10O6S2.2C8H11N/c13-19(14,15)11-5-1-9(2-6-11)10-3-7-12(8-4-10)20(16,17)18;2*1-7(9)8-5-3-2-4-6-8/h1-8H,(H,13,14,15)(H,16,17,18);2*2-7H,9H2,1H3/t;2*7-/m.11/s1
InChIKeyCNZJZDKBSQCGRY-WNRDAKPRSA-N
MW556.71 g/mol
LogP3.14
Rot. Bonds5

About bis([(1R)-1-phenylethyl]azanium);4-(4-sulfonatophenyl)benzenesulfonate

bis([(1R)-1-phenylethyl]azanium);4-(4-sulfonatophenyl)benzenesulfonate (PubChem CID 139196424) has the molecular formula C28H32N2O6S2 and a molecular weight of 556.71 g/mol. Its IUPAC name is bis([(1R)-1-phenylethyl]azanium);4-(4-sulfonatophenyl)benzenesulfonate.

Molecular Properties

Compound Namebis([(1R)-1-phenylethyl]azanium);4-(4-sulfonatophenyl)benzenesulfonate
PubChem CID139196424
Molecular FormulaC28H32N2O6S2
Molecular Weight556.71 g/mol
Exact Mass556.17
IUPAC Namebis([(1R)-1-phenylethyl]azanium);4-(4-sulfonatophenyl)benzenesulfonate
SMILESC[C@@H]([NH3+])c1ccccc1.C[C@@H]([NH3+])c1ccccc1.O=S(=O)([O-])c1ccc(-c2ccc(S(=O)(=O)[O-])cc2)cc1
InChIInChI=1S/C12H10O6S2.2C8H11N/c13-19(14,15)11-5-1-9(2-6-11)10-3-7-12(8-4-10)20(16,17)18;2*1-7(9)8-5-3-2-4-6-8/h1-8H,(H,13,14,15)(H,16,17,18);2*2-7H,9H2,1H3/t;2*7-/m.11/s1
InChIKeyCNZJZDKBSQCGRY-WNRDAKPRSA-N
XLogP3.14
TPSA169.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.71
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis([(1R)-1-phenylethyl]azanium);4-(4-sulfonatophenyl)benzenesulfonate?
The IUPAC name of bis([(1R)-1-phenylethyl]azanium);4-(4-sulfonatophenyl)benzenesulfonate (CID 139196424) is bis([(1R)-1-phenylethyl]azanium);4-(4-sulfonatophenyl)benzenesulfonate.
What is the SMILES notation for bis([(1R)-1-phenylethyl]azanium);4-(4-sulfonatophenyl)benzenesulfonate?
The canonical SMILES for bis([(1R)-1-phenylethyl]azanium);4-(4-sulfonatophenyl)benzenesulfonate is C[C@@H]([NH3+])c1ccccc1.C[C@@H]([NH3+])c1ccccc1.O=S(=O)([O-])c1ccc(-c2ccc(S(=O)(=O)[O-])cc2)cc1.
What is the InChIKey of bis([(1R)-1-phenylethyl]azanium);4-(4-sulfonatophenyl)benzenesulfonate?
The InChIKey is CNZJZDKBSQCGRY-WNRDAKPRSA-N. The full InChI is InChI=1S/C12H10O6S2.2C8H11N/c13-19(14,15)11-5-1-9(2-6-11)10-3-7-12(8-4-10)20(16,17)18;2*1-7(9)8-5-3-2-4-6-8/h1-8H,(H,13,14,15)(H,16,17,18);2*2-7H,9H2,1H3/t;2*7-/m.11/s1.
What are the key properties of bis([(1R)-1-phenylethyl]azanium);4-(4-sulfonatophenyl)benzenesulfonate?
bis([(1R)-1-phenylethyl]azanium);4-(4-sulfonatophenyl)benzenesulfonate has a molecular weight of 556.71 g/mol, XLogP of 3.14, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis([(1R)-1-phenylethyl]azanium);4-(4-sulfonatophenyl)benzenesulfonate is sourced from PubChem (CID 139196424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).