potassium;methane;3-[(3-methylsulfinylphenyl)sulfonylamino]benzenesulfonate

C14H16KNO6S3 — CID 159894776

IUPACpotassium;methane;3-[(3-methylsulfinylphenyl)sulfonylamino]benzenesulfonate
SMILESC.CS(=O)c1cccc(S(=O)(=O)Nc2cccc(S(=O)(=O)[O-])c2)c1.[K+]
InChIInChI=1S/C13H13NO6S3.CH4.K/c1-21(15)11-5-3-6-12(9-11)22(16,17)14-10-4-2-7-13(8-10)23(18,19)20;;/h2-9,14H,1H3,(H,18,19,20);1H4;/q;;+1/p-1
InChIKeyNVEXHGHYLWJOPD-UHFFFAOYSA-M
MW429.58 g/mol
LogP-1.23
Rot. Bonds5

About potassium;methane;3-[(3-methylsulfinylphenyl)sulfonylamino]benzenesulfonate

potassium;methane;3-[(3-methylsulfinylphenyl)sulfonylamino]benzenesulfonate (PubChem CID 159894776) has the molecular formula C14H16KNO6S3 and a molecular weight of 429.58 g/mol. Its IUPAC name is potassium;methane;3-[(3-methylsulfinylphenyl)sulfonylamino]benzenesulfonate.

Molecular Properties

Compound Namepotassium;methane;3-[(3-methylsulfinylphenyl)sulfonylamino]benzenesulfonate
PubChem CID159894776
Molecular FormulaC14H16KNO6S3
Molecular Weight429.58 g/mol
Exact Mass428.98
IUPAC Namepotassium;methane;3-[(3-methylsulfinylphenyl)sulfonylamino]benzenesulfonate
SMILESC.CS(=O)c1cccc(S(=O)(=O)Nc2cccc(S(=O)(=O)[O-])c2)c1.[K+]
InChIInChI=1S/C13H13NO6S3.CH4.K/c1-21(15)11-5-3-6-12(9-11)22(16,17)14-10-4-2-7-13(8-10)23(18,19)20;;/h2-9,14H,1H3,(H,18,19,20);1H4;/q;;+1/p-1
InChIKeyNVEXHGHYLWJOPD-UHFFFAOYSA-M
XLogP-1.23
TPSA120.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.58
LogP ≤ 5-1.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(3-methylsulfinylphenyl)quinoline-6-sulfonamide
CID 154838617
lithium 3-(methanesulfonamido)benzenesulfonate
CID 58858821
5-[(3-methylsulfonylphenyl)sulfonylamino]benzene-1,3-disulfonate
CID 176777217
trisodium;3-[[7-[[7-[(3-sulfonatophenyl)sulfamoyl]naphthalen-2-yl]carbamoylamino]naphthalen-2-yl]sulfonylamino]benzenesulfonate;hydroxide
CID 11491420
3-methyl-4-[[3-[(S)-methylsulfinyl]phenyl]sulfamoyl]benzoic acid
CID 96540238
N-(3-methylphenyl)-3-[3-[(3-methylphenyl)sulfamoyl]phenyl]sulfonylbenzenesulfonamide
CID 3091379
4-chloro-N-(3-methylsulfonylphenyl)-3-nitrobenzenesulfonamide
CID 8842745
N-(3-acetylphenyl)-3,4-dichlorobenzenesulfonamide
CID 3702970
N-(3-methylsulfinylphenyl)-2-phenylethenesulfonamide
CID 72690490
3-methylsulfonyl-N-phenylbenzenesulfonamide
CID 6461889
4-methyl-N-(3-propan-2-ylsulfonylphenyl)benzenesulfonamide
CID 169372431
3-[(3-carboxylatophenyl)sulfonylamino]benzoate
CID 4517286

Frequently Asked Questions

What is the IUPAC name of potassium;methane;3-[(3-methylsulfinylphenyl)sulfonylamino]benzenesulfonate?
The IUPAC name of potassium;methane;3-[(3-methylsulfinylphenyl)sulfonylamino]benzenesulfonate (CID 159894776) is potassium;methane;3-[(3-methylsulfinylphenyl)sulfonylamino]benzenesulfonate.
What is the SMILES notation for potassium;methane;3-[(3-methylsulfinylphenyl)sulfonylamino]benzenesulfonate?
The canonical SMILES for potassium;methane;3-[(3-methylsulfinylphenyl)sulfonylamino]benzenesulfonate is C.CS(=O)c1cccc(S(=O)(=O)Nc2cccc(S(=O)(=O)[O-])c2)c1.[K+].
What is the InChIKey of potassium;methane;3-[(3-methylsulfinylphenyl)sulfonylamino]benzenesulfonate?
The InChIKey is NVEXHGHYLWJOPD-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H13NO6S3.CH4.K/c1-21(15)11-5-3-6-12(9-11)22(16,17)14-10-4-2-7-13(8-10)23(18,19)20;;/h2-9,14H,1H3,(H,18,19,20);1H4;/q;;+1/p-1.
What are the key properties of potassium;methane;3-[(3-methylsulfinylphenyl)sulfonylamino]benzenesulfonate?
potassium;methane;3-[(3-methylsulfinylphenyl)sulfonylamino]benzenesulfonate has a molecular weight of 429.58 g/mol, XLogP of -1.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;methane;3-[(3-methylsulfinylphenyl)sulfonylamino]benzenesulfonate is sourced from PubChem (CID 159894776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).