bis((3-hydroxyphenyl)azanium);bis(4-methylbenzenesulfonate)

C26H30N2O8S2 — CID 139085862

IUPACbis((3-hydroxyphenyl)azanium);bis(4-methylbenzenesulfonate)
SMILESCc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.[NH3+]c1cccc(O)c1.[NH3+]c1cccc(O)c1
InChIInChI=1S/2C7H8O3S.2C6H7NO/c2*1-6-2-4-7(5-3-6)11(8,9)10;2*7-5-2-1-3-6(8)4-5/h2*2-5H,1H3,(H,8,9,10);2*1-4,8H,7H2
InChIKeyOBZXTHKNKVEYOL-UHFFFAOYSA-N
MW562.67 g/mol
LogP2.33
Rot. Bonds2

About bis((3-hydroxyphenyl)azanium);bis(4-methylbenzenesulfonate)

bis((3-hydroxyphenyl)azanium);bis(4-methylbenzenesulfonate) (PubChem CID 139085862) has the molecular formula C26H30N2O8S2 and a molecular weight of 562.67 g/mol. Its IUPAC name is bis((3-hydroxyphenyl)azanium);bis(4-methylbenzenesulfonate).

Molecular Properties

Compound Namebis((3-hydroxyphenyl)azanium);bis(4-methylbenzenesulfonate)
PubChem CID139085862
Molecular FormulaC26H30N2O8S2
Molecular Weight562.67 g/mol
Exact Mass562.14
IUPAC Namebis((3-hydroxyphenyl)azanium);bis(4-methylbenzenesulfonate)
SMILESCc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.[NH3+]c1cccc(O)c1.[NH3+]c1cccc(O)c1
InChIInChI=1S/2C7H8O3S.2C6H7NO/c2*1-6-2-4-7(5-3-6)11(8,9)10;2*7-5-2-1-3-6(8)4-5/h2*2-5H,1H3,(H,8,9,10);2*1-4,8H,7H2
InChIKeyOBZXTHKNKVEYOL-UHFFFAOYSA-N
XLogP2.33
TPSA210.14 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.67
LogP ≤ 52.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-tert-butyl-N-(3-hydroxyphenyl)benzenesulfonamide
CID 701308
N-(3-hydroxy-4-methylphenyl)-4-phenylbenzenesulfonamide
CID 3548703
N-(m-Hydroxyphenyl)-p-toluenesulphonamide
CID 77347
Cambridge id 5253068
CID 762696
p-Toluenesulfonic acid 3-aminophenyl ester
CID 12636920
Urea, N,Na(2)-bis[3-[[(4-methylphenyl)sulfonyl]oxy]phenyl]-
CID 142536604
4-{[(4-Methylphenyl)sulfonyl]amino}phenyl 4-methylbenzenesulfonate
CID 266873
N-(3-hydroxyphenyl)-2-methylbenzenesulfonamide
CID 836778
N-[2-[(E)-2-(2-hydroxyphenyl)ethenyl]phenyl]-4-methylbenzenesulfonamide
CID 24749657
N-(4-hydroxyphenyl)-N-(4-methylbenzenesulfonyl)-4-methylbenzenesulfonamide
CID 129884836
N-(3-hydroxyphenyl)-4-methyl-N-phenylbenzenesulfonamide
CID 135030987
(4-Azaniumyl-2,5-dimethylphenyl)azanium;bis(4-hydroxybenzenesulfonate)
CID 168335276

Frequently Asked Questions

What is the IUPAC name of bis((3-hydroxyphenyl)azanium);bis(4-methylbenzenesulfonate)?
The IUPAC name of bis((3-hydroxyphenyl)azanium);bis(4-methylbenzenesulfonate) (CID 139085862) is bis((3-hydroxyphenyl)azanium);bis(4-methylbenzenesulfonate).
What is the SMILES notation for bis((3-hydroxyphenyl)azanium);bis(4-methylbenzenesulfonate)?
The canonical SMILES for bis((3-hydroxyphenyl)azanium);bis(4-methylbenzenesulfonate) is Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.[NH3+]c1cccc(O)c1.[NH3+]c1cccc(O)c1.
What is the InChIKey of bis((3-hydroxyphenyl)azanium);bis(4-methylbenzenesulfonate)?
The InChIKey is OBZXTHKNKVEYOL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H8O3S.2C6H7NO/c2*1-6-2-4-7(5-3-6)11(8,9)10;2*7-5-2-1-3-6(8)4-5/h2*2-5H,1H3,(H,8,9,10);2*1-4,8H,7H2.
What are the key properties of bis((3-hydroxyphenyl)azanium);bis(4-methylbenzenesulfonate)?
bis((3-hydroxyphenyl)azanium);bis(4-methylbenzenesulfonate) has a molecular weight of 562.67 g/mol, XLogP of 2.33, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis((3-hydroxyphenyl)azanium);bis(4-methylbenzenesulfonate) is sourced from PubChem (CID 139085862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).