3,5-dimethyl-2-sulfamoylterephthalic acid

C10H11NO6S — CID 20560849

IUPAC3,5-dimethyl-2-sulfamoylterephthalic acid
SMILESCc1cc(C(=O)O)c(S(N)(=O)=O)c(C)c1C(=O)O
InChIInChI=1S/C10H11NO6S/c1-4-3-6(9(12)13)8(18(11,16)17)5(2)7(4)10(14)15/h3H,1-2H3,(H,12,13)(H,14,15)(H2,11,16,17)
InChIKeyYYVFSXFVGHZJKT-UHFFFAOYSA-N
MW273.27 g/mol
LogP0.35
Rot. Bonds3

About 3,5-dimethyl-2-sulfamoylterephthalic acid

3,5-dimethyl-2-sulfamoylterephthalic acid (PubChem CID 20560849) has the molecular formula C10H11NO6S and a molecular weight of 273.27 g/mol. Its IUPAC name is 3,5-dimethyl-2-sulfamoylterephthalic acid.

Molecular Properties

Compound Name3,5-dimethyl-2-sulfamoylterephthalic acid
PubChem CID20560849
Molecular FormulaC10H11NO6S
Molecular Weight273.27 g/mol
Exact Mass273.03
IUPAC Name3,5-dimethyl-2-sulfamoylterephthalic acid
SMILESCc1cc(C(=O)O)c(S(N)(=O)=O)c(C)c1C(=O)O
InChIInChI=1S/C10H11NO6S/c1-4-3-6(9(12)13)8(18(11,16)17)5(2)7(4)10(14)15/h3H,1-2H3,(H,12,13)(H,14,15)(H2,11,16,17)
InChIKeyYYVFSXFVGHZJKT-UHFFFAOYSA-N
XLogP0.35
TPSA134.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.27
LogP ≤ 50.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-Aminosulfonylphenyl)benzoic acid
CID 53426278
4-[[4-(4-Sulfamoylphenyl)phenyl]methyl]benzoic acid
CID 122194782
2-[[4-(4-Sulfamoylphenyl)phenyl]methyl]benzoic acid
CID 156011232
3-[[4-(4-Sulfamoylphenyl)phenyl]methyl]benzoic acid
CID 156021783
3-Methyl-2-sulfamoylbenzoic acid
CID 53400789
4-Methyl-3-sulfamoylbenzoic acid
CID 239585
5-(Chlorosulfonyl)-2-methylbenzoic acid
CID 308449
4-({[(2,3,5,6-Tetramethylphenyl)sulfonyl]amino}methyl)benzoic acid
CID 852335
1,2-Benzenedicarboxylic acid, 4-sulfo-, ammonium salt (1:1)
CID 103334
4-Sulfophthalic acid triammonium salt
CID 14122560
3-(Chlorosulfonyl)-4-methylbenzoic acid
CID 241859
3-(Chlorosulfonyl)-4-ethylbenzoic acid
CID 288021

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-2-sulfamoylterephthalic acid?
The IUPAC name of 3,5-dimethyl-2-sulfamoylterephthalic acid (CID 20560849) is 3,5-dimethyl-2-sulfamoylterephthalic acid.
What is the SMILES notation for 3,5-dimethyl-2-sulfamoylterephthalic acid?
The canonical SMILES for 3,5-dimethyl-2-sulfamoylterephthalic acid is Cc1cc(C(=O)O)c(S(N)(=O)=O)c(C)c1C(=O)O.
What is the InChIKey of 3,5-dimethyl-2-sulfamoylterephthalic acid?
The InChIKey is YYVFSXFVGHZJKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO6S/c1-4-3-6(9(12)13)8(18(11,16)17)5(2)7(4)10(14)15/h3H,1-2H3,(H,12,13)(H,14,15)(H2,11,16,17).
What are the key properties of 3,5-dimethyl-2-sulfamoylterephthalic acid?
3,5-dimethyl-2-sulfamoylterephthalic acid has a molecular weight of 273.27 g/mol, XLogP of 0.35, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-2-sulfamoylterephthalic acid is sourced from PubChem (CID 20560849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).