disodium;[4-[4-(sulfinatomethylamino)phenyl]sulfonylanilino]methanesulfinate

C14H14N2Na2O6S3 — CID 8954

IUPACdisodium;[4-[4-(sulfinatomethylamino)phenyl]sulfonylanilino]methanesulfinate
SMILESO=S([O-])CNc1ccc(S(=O)(=O)c2ccc(NCS(=O)[O-])cc2)cc1.[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
MW448.46 g/mol
LogP-4.98
Rot. Bonds8

About disodium;[4-[4-(sulfinatomethylamino)phenyl]sulfonylanilino]methanesulfinate

disodium;[4-[4-(sulfinatomethylamino)phenyl]sulfonylanilino]methanesulfinate (PubChem CID 8954) has the molecular formula C14H14N2Na2O6S3 and a molecular weight of 448.46 g/mol. Its IUPAC name is disodium;[4-[4-(sulfinatomethylamino)phenyl]sulfonylanilino]methanesulfinate.

Molecular Properties

Compound Namedisodium;[4-[4-(sulfinatomethylamino)phenyl]sulfonylanilino]methanesulfinate
PubChem CID8954
Molecular FormulaC14H14N2Na2O6S3
Molecular Weight448.46 g/mol
Exact Mass447.98
IUPAC Namedisodium;[4-[4-(sulfinatomethylamino)phenyl]sulfonylanilino]methanesulfinate
SMILESO=S([O-])CNc1ccc(S(=O)(=O)c2ccc(NCS(=O)[O-])cc2)cc1.[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-4.98
TPSA138.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.46
LogP ≤ 5-4.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 disodium;[4-[4-(sulfinatomethylamino)phenyl]sulfonylanilino]methanesulfinate?
The IUPAC name of disodium;[4-[4-(sulfinatomethylamino)phenyl]sulfonylanilino]methanesulfinate (CID 8954) is disodium;[4-[4-(sulfinatomethylamino)phenyl]sulfonylanilino]methanesulfinate.
What is the SMILES notation for disodium;[4-[4-(sulfinatomethylamino)phenyl]sulfonylanilino]methanesulfinate?
The canonical SMILES for disodium;[4-[4-(sulfinatomethylamino)phenyl]sulfonylanilino]methanesulfinate is O=S([O-])CNc1ccc(S(=O)(=O)c2ccc(NCS(=O)[O-])cc2)cc1.[Na+].[Na+].
What is the InChIKey of disodium;[4-[4-(sulfinatomethylamino)phenyl]sulfonylanilino]methanesulfinate?
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 disodium;[4-[4-(sulfinatomethylamino)phenyl]sulfonylanilino]methanesulfinate?
disodium;[4-[4-(sulfinatomethylamino)phenyl]sulfonylanilino]methanesulfinate has a molecular weight of 448.46 g/mol, XLogP of -4.98, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;[4-[4-(sulfinatomethylamino)phenyl]sulfonylanilino]methanesulfinate is sourced from PubChem (CID 8954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).