5-(methylamino)benzene-1,3-disulfonate

C7H7NO6S2-2 — CID 147455623

IUPAC5-(methylamino)benzene-1,3-disulfonate
SMILESCNc1cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c1
InChIInChI=1S/C7H9NO6S2/c1-8-5-2-6(15(9,10)11)4-7(3-5)16(12,13)14/h2-4,8H,1H3,(H,9,10,11)(H,12,13,14)/p-2
InChIKeyBWQZBFFZDKFHDI-UHFFFAOYSA-L
MW265.27 g/mol
LogP-0.46
Rot. Bonds3

About 5-(methylamino)benzene-1,3-disulfonate

5-(methylamino)benzene-1,3-disulfonate (PubChem CID 147455623) has the molecular formula C7H7NO6S2-2 and a molecular weight of 265.27 g/mol. Its IUPAC name is 5-(methylamino)benzene-1,3-disulfonate.

Molecular Properties

Compound Name5-(methylamino)benzene-1,3-disulfonate
PubChem CID147455623
Molecular FormulaC7H7NO6S2-2
Molecular Weight265.27 g/mol
Exact Mass264.97
IUPAC Name5-(methylamino)benzene-1,3-disulfonate
SMILESCNc1cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c1
InChIInChI=1S/C7H9NO6S2/c1-8-5-2-6(15(9,10)11)4-7(3-5)16(12,13)14/h2-4,8H,1H3,(H,9,10,11)(H,12,13,14)/p-2
InChIKeyBWQZBFFZDKFHDI-UHFFFAOYSA-L
XLogP-0.46
TPSA126.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 5-0.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tetralithium;5-[[3-[(3,5-disulfonatophenyl)sulfamoyl]-5-(methanesulfonamido)phenyl]sulfonylamino]benzene-1,3-disulfonate
CID 58862742
sodium 3,4,5-trimethylbenzenesulfonate
CID 20769674
5-[(3-methylsulfonylphenyl)sulfonylamino]benzene-1,3-disulfonate
CID 176777217
lithium 3-(methanesulfonamido)benzenesulfonate
CID 58858821
sodium 1-methylpyridin-1-ium-3,5-disulfonate
CID 161308320
tris(3,4-dimethylbenzenesulfonate);indium(3+)
CID 18547268
N-methyl-4-(methylamino)benzenesulfonamide
CID 15049669
gallium tris(3,4-dimethylbenzenesulfonate)
CID 22603969
N-methyl-3-(methylamino)benzenesulfonamide
CID 63089854
silver 4-hydroxy-3-methylbenzenesulfonate
CID 174992481
sodium 3-methylbenzenesulfonate
CID 23684709
trilithium;2-aminobenzene-1,3,5-trisulfonate
CID 101305556

Frequently Asked Questions

What is the IUPAC name of 5-(methylamino)benzene-1,3-disulfonate?
The IUPAC name of 5-(methylamino)benzene-1,3-disulfonate (CID 147455623) is 5-(methylamino)benzene-1,3-disulfonate.
What is the SMILES notation for 5-(methylamino)benzene-1,3-disulfonate?
The canonical SMILES for 5-(methylamino)benzene-1,3-disulfonate is CNc1cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c1.
What is the InChIKey of 5-(methylamino)benzene-1,3-disulfonate?
The InChIKey is BWQZBFFZDKFHDI-UHFFFAOYSA-L. The full InChI is InChI=1S/C7H9NO6S2/c1-8-5-2-6(15(9,10)11)4-7(3-5)16(12,13)14/h2-4,8H,1H3,(H,9,10,11)(H,12,13,14)/p-2.
What are the key properties of 5-(methylamino)benzene-1,3-disulfonate?
5-(methylamino)benzene-1,3-disulfonate has a molecular weight of 265.27 g/mol, XLogP of -0.46, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(methylamino)benzene-1,3-disulfonate is sourced from PubChem (CID 147455623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).