tetralithium;5-[[3-[(3,5-disulfonatophenyl)sulfamoyl]-5-(methanesulfonamido)phenyl]sulfonylamino]benzene-1,3-disulfonate

C19H15Li4N3O18S7 — CID 58862742

IUPACtetralithium;5-[[3-[(3,5-disulfonatophenyl)sulfamoyl]-5-(methanesulfonamido)phenyl]sulfonylamino]benzene-1,3-disulfonate
SMILESCS(=O)(=O)Nc1cc(S(=O)(=O)Nc2cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c2)cc(S(=O)(=O)Nc2cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c2)c1.[Li+].[Li+].[Li+].[Li+]
InChIInChI=1S/C19H19N3O18S7.4Li/c1-41(23,24)20-11-2-14(42(25,26)21-12-4-16(44(29,30)31)9-17(5-12)45(32,33)34)8-15(3-11)43(27,28)22-13-6-18(46(35,36)37)10-19(7-13)47(38,39)40;;;;/h2-10,20-22H,1H3,(H,29,30,31)(H,32,33,34)(H,35,36,37)(H,38,39,40);;;;/q;4*+1/p-4
InChIKeySOSJYPGWKZFEMU-UHFFFAOYSA-J
MW825.57 g/mol
LogP-13.71
Rot. Bonds12

About tetralithium;5-[[3-[(3,5-disulfonatophenyl)sulfamoyl]-5-(methanesulfonamido)phenyl]sulfonylamino]benzene-1,3-disulfonate

tetralithium;5-[[3-[(3,5-disulfonatophenyl)sulfamoyl]-5-(methanesulfonamido)phenyl]sulfonylamino]benzene-1,3-disulfonate (PubChem CID 58862742) has the molecular formula C19H15Li4N3O18S7 and a molecular weight of 825.57 g/mol. Its IUPAC name is tetralithium;5-[[3-[(3,5-disulfonatophenyl)sulfamoyl]-5-(methanesulfonamido)phenyl]sulfonylamino]benzene-1,3-disulfonate.

Molecular Properties

Compound Nametetralithium;5-[[3-[(3,5-disulfonatophenyl)sulfamoyl]-5-(methanesulfonamido)phenyl]sulfonylamino]benzene-1,3-disulfonate
PubChem CID58862742
Molecular FormulaC19H15Li4N3O18S7
Molecular Weight825.57 g/mol
Exact Mass824.90
IUPAC Nametetralithium;5-[[3-[(3,5-disulfonatophenyl)sulfamoyl]-5-(methanesulfonamido)phenyl]sulfonylamino]benzene-1,3-disulfonate
SMILESCS(=O)(=O)Nc1cc(S(=O)(=O)Nc2cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c2)cc(S(=O)(=O)Nc2cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c2)c1.[Li+].[Li+].[Li+].[Li+]
InChIInChI=1S/C19H19N3O18S7.4Li/c1-41(23,24)20-11-2-14(42(25,26)21-12-4-16(44(29,30)31)9-17(5-12)45(32,33)34)8-15(3-11)43(27,28)22-13-6-18(46(35,36)37)10-19(7-13)47(38,39)40;;;;/h2-10,20-22H,1H3,(H,29,30,31)(H,32,33,34)(H,35,36,37)(H,38,39,40);;;;/q;4*+1/p-4
InChIKeySOSJYPGWKZFEMU-UHFFFAOYSA-J
XLogP-13.71
TPSA367.31 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500825.57
LogP ≤ 5-13.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

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Related Compounds

5-[(3-methylsulfonylphenyl)sulfonylamino]benzene-1,3-disulfonate
CID 176777217
lithium 3-(methanesulfonamido)benzenesulfonate
CID 58858821
5-(methylamino)benzene-1,3-disulfonate
CID 147455623
N-(3,5-dichlorophenyl)-4-(methanesulfonamido)benzenesulfonamide
CID 1290637
N-[3-(methanesulfonamido)phenyl]-3,4-dimethoxybenzenesulfonamide
CID 25331173
N-(2,6-dimethyl-4-pyridinyl)methanesulfonamide
CID 130662680
sodium 3,4,5-trimethylbenzenesulfonate
CID 20769674
N-(3,5-difluoro-4-methylphenyl)methanesulfonamide
CID 166140237
potassium;methane;3-[(3-methylsulfinylphenyl)sulfonylamino]benzenesulfonate
CID 159894776
lithium 3-[[3-(methanesulfonamido)phenyl]carbamoyl]benzenesulfonate
CID 20769669
4-(methanesulfonamido)-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide
CID 2446459
N-[3-(methanesulfonamido)-5-(trifluoromethyl)phenyl]methanesulfonamide
CID 2805852

Frequently Asked Questions

What is the IUPAC name of tetralithium;5-[[3-[(3,5-disulfonatophenyl)sulfamoyl]-5-(methanesulfonamido)phenyl]sulfonylamino]benzene-1,3-disulfonate?
The IUPAC name of tetralithium;5-[[3-[(3,5-disulfonatophenyl)sulfamoyl]-5-(methanesulfonamido)phenyl]sulfonylamino]benzene-1,3-disulfonate (CID 58862742) is tetralithium;5-[[3-[(3,5-disulfonatophenyl)sulfamoyl]-5-(methanesulfonamido)phenyl]sulfonylamino]benzene-1,3-disulfonate.
What is the SMILES notation for tetralithium;5-[[3-[(3,5-disulfonatophenyl)sulfamoyl]-5-(methanesulfonamido)phenyl]sulfonylamino]benzene-1,3-disulfonate?
The canonical SMILES for tetralithium;5-[[3-[(3,5-disulfonatophenyl)sulfamoyl]-5-(methanesulfonamido)phenyl]sulfonylamino]benzene-1,3-disulfonate is CS(=O)(=O)Nc1cc(S(=O)(=O)Nc2cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c2)cc(S(=O)(=O)Nc2cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c2)c1.[Li+].[Li+].[Li+].[Li+].
What is the InChIKey of tetralithium;5-[[3-[(3,5-disulfonatophenyl)sulfamoyl]-5-(methanesulfonamido)phenyl]sulfonylamino]benzene-1,3-disulfonate?
The InChIKey is SOSJYPGWKZFEMU-UHFFFAOYSA-J. The full InChI is InChI=1S/C19H19N3O18S7.4Li/c1-41(23,24)20-11-2-14(42(25,26)21-12-4-16(44(29,30)31)9-17(5-12)45(32,33)34)8-15(3-11)43(27,28)22-13-6-18(46(35,36)37)10-19(7-13)47(38,39)40;;;;/h2-10,20-22H,1H3,(H,29,30,31)(H,32,33,34)(H,35,36,37)(H,38,39,40);;;;/q;4*+1/p-4.
What are the key properties of tetralithium;5-[[3-[(3,5-disulfonatophenyl)sulfamoyl]-5-(methanesulfonamido)phenyl]sulfonylamino]benzene-1,3-disulfonate?
tetralithium;5-[[3-[(3,5-disulfonatophenyl)sulfamoyl]-5-(methanesulfonamido)phenyl]sulfonylamino]benzene-1,3-disulfonate has a molecular weight of 825.57 g/mol, XLogP of -13.71, 12 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for tetralithium;5-[[3-[(3,5-disulfonatophenyl)sulfamoyl]-5-(methanesulfonamido)phenyl]sulfonylamino]benzene-1,3-disulfonate is sourced from PubChem (CID 58862742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).