Sulfoxone Sodium

C14H14N2Na2O6S3 — CID 8954

IUPACdisodium;[4-[4-(sulfinatomethylamino)phenyl]sulfonylanilino]methanesulfinate
SMILESC1=CC(=CC=C1NCS(=O)[O-])S(=O)(=O)C2=CC=C(C=C2)NCS(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C14H16N2O6S3.2Na/c17-23(18)9-15-11-1-5-13(6-2-11)25(21,22)14-7-3-12(4-8-14)16-10-24(19)20;;/h1-8,15-16H,9-10H2,(H,17,18)(H,19,20);;/q;2*+1/p-2
InChIKeyAZBNFLZFSZDPQF-UHFFFAOYSA-L
MW448.50 g/mol
LogP—
Rot. Bonds6

About Sulfoxone Sodium

Sulfoxone Sodium (PubChem CID 8954) has the molecular formula C14H14N2Na2O6S3 and a molecular weight of 448.50 g/mol. Its IUPAC name is disodium;[4-[4-(sulfinatomethylamino)phenyl]sulfonylanilino]methanesulfinate.

Molecular Properties

Compound NameSulfoxone Sodium
PubChem CID8954
Molecular FormulaC14H14N2Na2O6S3
Molecular Weight448.50 g/mol
Exact Mass447.98
IUPAC Namedisodium;[4-[4-(sulfinatomethylamino)phenyl]sulfonylanilino]methanesulfinate
SMILESC1=CC(=CC=C1NCS(=O)[O-])S(=O)(=O)C2=CC=C(C=C2)NCS(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C14H16N2O6S3.2Na/c17-23(18)9-15-11-1-5-13(6-2-11)25(21,22)14-7-3-12(4-8-14)16-10-24(19)20;;/h1-8,15-16H,9-10H2,(H,17,18)(H,19,20);;/q;2*+1/p-2
InChIKeyAZBNFLZFSZDPQF-UHFFFAOYSA-L
XLogP—
TPSA185.00 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms27
Complexity509

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

Dapsone
CID 2955
Sulfoxone
CID 5351
N,N'-(Sulfonyldi-4,1-phenylene)bis(formamide)
CID 23230
Amidapsone
CID 66267
4-(4-Benzenesulfonylphenyl)piperazine
CID 5113605
Mesulfamide
CID 176886
1-(4-(Methylsulfonyl)phenyl)piperazine
CID 735904
Thiol-aryl sulfone, 13
CID 25138253
Thiol-aryl sulfone, 16
CID 25138254
{4-[4-(Carbamothioylamino)benzenesulfonyl]phenyl}thiourea
CID 3101731
N-[2,2-bis(benzenesulfonyl)ethenyl]aniline
CID 2142012
N-methyl-2-(phenylsulfonyl)aniline
CID 10658135

Frequently Asked Questions

What is the IUPAC name of Sulfoxone Sodium?
The IUPAC name of Sulfoxone Sodium (CID 8954) is disodium;[4-[4-(sulfinatomethylamino)phenyl]sulfonylanilino]methanesulfinate.
What is the SMILES notation for Sulfoxone Sodium?
The canonical SMILES for Sulfoxone Sodium is C1=CC(=CC=C1NCS(=O)[O-])S(=O)(=O)C2=CC=C(C=C2)NCS(=O)[O-].[Na+].[Na+].
What is the InChIKey of Sulfoxone Sodium?
The InChIKey is AZBNFLZFSZDPQF-UHFFFAOYSA-L. The full InChI is InChI=1S/C14H16N2O6S3.2Na/c17-23(18)9-15-11-1-5-13(6-2-11)25(21,22)14-7-3-12(4-8-14)16-10-24(19)20;;/h1-8,15-16H,9-10H2,(H,17,18)(H,19,20);;/q;2*+1/p-2.
What are the key properties of Sulfoxone Sodium?
Sulfoxone Sodium has a molecular weight of 448.50 g/mol, XLogP of not available, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for Sulfoxone Sodium is sourced from PubChem (CID 8954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).