5-[(3-methylsulfonylphenyl)sulfonylamino]benzene-1,3-disulfonate

C13H11NO10S4-2 — CID 176777217

IUPAC5-[(3-methylsulfonylphenyl)sulfonylamino]benzene-1,3-disulfonate
SMILESCS(=O)(=O)c1cccc(S(=O)(=O)Nc2cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c2)c1
InChIInChI=1S/C13H13NO10S4/c1-25(15,16)10-3-2-4-11(7-10)26(17,18)14-9-5-12(27(19,20)21)8-13(6-9)28(22,23)24/h2-8,14H,1H3,(H,19,20,21)(H,22,23,24)/p-2
InChIKeyPLILPUVUNRDADV-UHFFFAOYSA-L
MW469.50 g/mol
LogP-0.30
Rot. Bonds6

About 5-[(3-methylsulfonylphenyl)sulfonylamino]benzene-1,3-disulfonate

5-[(3-methylsulfonylphenyl)sulfonylamino]benzene-1,3-disulfonate (PubChem CID 176777217) has the molecular formula C13H11NO10S4-2 and a molecular weight of 469.50 g/mol. Its IUPAC name is 5-[(3-methylsulfonylphenyl)sulfonylamino]benzene-1,3-disulfonate.

Molecular Properties

Compound Name5-[(3-methylsulfonylphenyl)sulfonylamino]benzene-1,3-disulfonate
PubChem CID176777217
Molecular FormulaC13H11NO10S4-2
Molecular Weight469.50 g/mol
Exact Mass468.93
IUPAC Name5-[(3-methylsulfonylphenyl)sulfonylamino]benzene-1,3-disulfonate
SMILESCS(=O)(=O)c1cccc(S(=O)(=O)Nc2cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c2)c1
InChIInChI=1S/C13H13NO10S4/c1-25(15,16)10-3-2-4-11(7-10)26(17,18)14-9-5-12(27(19,20)21)8-13(6-9)28(22,23)24/h2-8,14H,1H3,(H,19,20,21)(H,22,23,24)/p-2
InChIKeyPLILPUVUNRDADV-UHFFFAOYSA-L
XLogP-0.30
TPSA194.71 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.50
LogP ≤ 5-0.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

3-methylsulfonyl-N-phenylbenzenesulfonamide
CID 6461889
tetralithium;5-[[3-[(3,5-disulfonatophenyl)sulfamoyl]-5-(methanesulfonamido)phenyl]sulfonylamino]benzene-1,3-disulfonate
CID 58862742
lithium 3-(methanesulfonamido)benzenesulfonate
CID 58858821
N-(3-methylsulfonylphenyl)-4-(trifluoromethyl)benzenesulfonamide
CID 8842839
4-[(3-methylsulfonylphenyl)sulfamoyl]benzamide
CID 18286126
N-[4-[4-(methylamino)phenoxy]phenyl]-3-methylsulfonylbenzenesulfonamide
CID 59994937
4-chloro-N-(3-methylsulfonylphenyl)-3-nitrobenzenesulfonamide
CID 8842745
potassium;methane;3-[(3-methylsulfinylphenyl)sulfonylamino]benzenesulfonate
CID 159894776
ethane;N-hydroxy-3-methylsulfonylbenzenesulfonamide
CID 144672810
N-(2-methylpropyl)-3-methylsulfonylbenzenesulfonamide
CID 47154529
N-(3-methylsulfonylphenyl)-1H-pyrazole-4-sulfonamide
CID 47267601
N-[2-methoxy-4-[(3-methylsulfonylphenyl)sulfamoyl]phenyl]acetamide
CID 8842812

Frequently Asked Questions

What is the IUPAC name of 5-[(3-methylsulfonylphenyl)sulfonylamino]benzene-1,3-disulfonate?
The IUPAC name of 5-[(3-methylsulfonylphenyl)sulfonylamino]benzene-1,3-disulfonate (CID 176777217) is 5-[(3-methylsulfonylphenyl)sulfonylamino]benzene-1,3-disulfonate.
What is the SMILES notation for 5-[(3-methylsulfonylphenyl)sulfonylamino]benzene-1,3-disulfonate?
The canonical SMILES for 5-[(3-methylsulfonylphenyl)sulfonylamino]benzene-1,3-disulfonate is CS(=O)(=O)c1cccc(S(=O)(=O)Nc2cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c2)c1.
What is the InChIKey of 5-[(3-methylsulfonylphenyl)sulfonylamino]benzene-1,3-disulfonate?
The InChIKey is PLILPUVUNRDADV-UHFFFAOYSA-L. The full InChI is InChI=1S/C13H13NO10S4/c1-25(15,16)10-3-2-4-11(7-10)26(17,18)14-9-5-12(27(19,20)21)8-13(6-9)28(22,23)24/h2-8,14H,1H3,(H,19,20,21)(H,22,23,24)/p-2.
What are the key properties of 5-[(3-methylsulfonylphenyl)sulfonylamino]benzene-1,3-disulfonate?
5-[(3-methylsulfonylphenyl)sulfonylamino]benzene-1,3-disulfonate has a molecular weight of 469.50 g/mol, XLogP of -0.30, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-methylsulfonylphenyl)sulfonylamino]benzene-1,3-disulfonate is sourced from PubChem (CID 176777217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).