disodium;N-[4-[4-(sulfonatoamino)phenyl]phenyl]sulfamate

C12H10N2Na2O6S2 — CID 134117524

IUPACdisodium;N-[4-[4-(sulfonatoamino)phenyl]phenyl]sulfamate
SMILESO=S(=O)([O-])Nc1ccc(-c2ccc(NS(=O)(=O)[O-])cc2)cc1.[Na+].[Na+]
InChIInChI=1S/C12H12N2O6S2.2Na/c15-21(16,17)13-11-5-1-9(2-6-11)10-3-7-12(8-4-10)14-22(18,19)20;;/h1-8,13-14H,(H,15,16,17)(H,18,19,20);;/q;2*+1/p-2
InChIKeyQXBFYSOBIKSUCI-UHFFFAOYSA-L
MW388.33 g/mol
LogP-4.89
Rot. Bonds5

About disodium;N-[4-[4-(sulfonatoamino)phenyl]phenyl]sulfamate

disodium;N-[4-[4-(sulfonatoamino)phenyl]phenyl]sulfamate (PubChem CID 134117524) has the molecular formula C12H10N2Na2O6S2 and a molecular weight of 388.33 g/mol. Its IUPAC name is disodium;N-[4-[4-(sulfonatoamino)phenyl]phenyl]sulfamate.

Molecular Properties

Compound Namedisodium;N-[4-[4-(sulfonatoamino)phenyl]phenyl]sulfamate
PubChem CID134117524
Molecular FormulaC12H10N2Na2O6S2
Molecular Weight388.33 g/mol
Exact Mass387.98
IUPAC Namedisodium;N-[4-[4-(sulfonatoamino)phenyl]phenyl]sulfamate
SMILESO=S(=O)([O-])Nc1ccc(-c2ccc(NS(=O)(=O)[O-])cc2)cc1.[Na+].[Na+]
InChIInChI=1S/C12H12N2O6S2.2Na/c15-21(16,17)13-11-5-1-9(2-6-11)10-3-7-12(8-4-10)14-22(18,19)20;;/h1-8,13-14H,(H,15,16,17)(H,18,19,20);;/q;2*+1/p-2
InChIKeyQXBFYSOBIKSUCI-UHFFFAOYSA-L
XLogP-4.89
TPSA138.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.33
LogP ≤ 5-4.89
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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Related Compounds

N-(4-phenylphenyl)sulfamate
CID 101234676
sodium N-[4-[ethyl(methyl)amino]phenyl]sulfamate
CID 20580404
N-(4-methylphenyl)-4-[4-[(4-methylphenyl)sulfamoyl]phenyl]benzenesulfonamide
CID 4994558
disodium;N-(3-oxidophenyl)sulfamate
CID 174228290
disodium;4-[4-(4-sulfonatophenyl)phenyl]benzenesulfonate
CID 139048064
1-chloro-N-[4-[4-(chloromethylsulfonylamino)phenyl]phenyl]methanesulfonamide
CID 163924454
4-[4-(methanesulfonamido)phenyl]benzenesulfonic acid
CID 90200210
4-tert-butyl-N-[4-[4-[(4-tert-butylphenyl)sulfonylamino]phenyl]phenyl]benzenesulfonamide
CID 2486227
4-N-(4-phenylphenyl)benzene-1,4-disulfonamide
CID 8822463
bis(scandium(3+));tris(4-(4-sulfonatophenyl)benzenesulfonate)
CID 11700866
sodium N-(3-phenoxyphenyl)sulfamate
CID 23683372
[4-(4-cyanophenyl)phenyl]sulfamic acid
CID 101234678

Frequently Asked Questions

What is the IUPAC name of disodium;N-[4-[4-(sulfonatoamino)phenyl]phenyl]sulfamate?
The IUPAC name of disodium;N-[4-[4-(sulfonatoamino)phenyl]phenyl]sulfamate (CID 134117524) is disodium;N-[4-[4-(sulfonatoamino)phenyl]phenyl]sulfamate.
What is the SMILES notation for disodium;N-[4-[4-(sulfonatoamino)phenyl]phenyl]sulfamate?
The canonical SMILES for disodium;N-[4-[4-(sulfonatoamino)phenyl]phenyl]sulfamate is O=S(=O)([O-])Nc1ccc(-c2ccc(NS(=O)(=O)[O-])cc2)cc1.[Na+].[Na+].
What is the InChIKey of disodium;N-[4-[4-(sulfonatoamino)phenyl]phenyl]sulfamate?
The InChIKey is QXBFYSOBIKSUCI-UHFFFAOYSA-L. The full InChI is InChI=1S/C12H12N2O6S2.2Na/c15-21(16,17)13-11-5-1-9(2-6-11)10-3-7-12(8-4-10)14-22(18,19)20;;/h1-8,13-14H,(H,15,16,17)(H,18,19,20);;/q;2*+1/p-2.
What are the key properties of disodium;N-[4-[4-(sulfonatoamino)phenyl]phenyl]sulfamate?
disodium;N-[4-[4-(sulfonatoamino)phenyl]phenyl]sulfamate has a molecular weight of 388.33 g/mol, XLogP of -4.89, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;N-[4-[4-(sulfonatoamino)phenyl]phenyl]sulfamate is sourced from PubChem (CID 134117524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).