4-deuterio-2-sulfobenzene-1,3-dicarboxylic acid

C8H6O7S — CID 174553375

IUPAC4-deuterio-2-sulfobenzene-1,3-dicarboxylic acid
SMILES[2H]c1ccc(C(=O)O)c(S(=O)(=O)O)c1C(=O)O
InChIInChI=1S/C8H6O7S/c9-7(10)4-2-1-3-5(8(11)12)6(4)16(13,14)15/h1-3H,(H,9,10)(H,11,12)(H,13,14,15)/i2D
InChIKeyYZTJKOLMWJNVFH-VMNATFBRSA-N
MW247.20 g/mol
LogP0.33
Rot. Bonds3

About 4-deuterio-2-sulfobenzene-1,3-dicarboxylic acid

4-deuterio-2-sulfobenzene-1,3-dicarboxylic acid (PubChem CID 174553375) has the molecular formula C8H6O7S and a molecular weight of 247.20 g/mol. Its IUPAC name is 4-deuterio-2-sulfobenzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name4-deuterio-2-sulfobenzene-1,3-dicarboxylic acid
PubChem CID174553375
Molecular FormulaC8H6O7S
Molecular Weight247.20 g/mol
Exact Mass246.99
IUPAC Name4-deuterio-2-sulfobenzene-1,3-dicarboxylic acid
SMILES[2H]c1ccc(C(=O)O)c(S(=O)(=O)O)c1C(=O)O
InChIInChI=1S/C8H6O7S/c9-7(10)4-2-1-3-5(8(11)12)6(4)16(13,14)15/h1-3H,(H,9,10)(H,11,12)(H,13,14,15)/i2D
InChIKeyYZTJKOLMWJNVFH-VMNATFBRSA-N
XLogP0.33
TPSA128.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.20
LogP ≤ 50.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Isophthalic Acid
CID 8496
Sulfoisophthalic acid
CID 80714
Monosodium 5-sulfoisophthalate
CID 23670844
Lithium dihydrogen 5-sulphonatoisophthalate
CID 23688987
1,3,5-Benzenetricarboxylic acid
CID 11138
2-Sulfamoylbenzoic acid
CID 69436
Benzoic acid, 3-sulfo-, sodium salt (1:1)
CID 23668512
4-Sulfobenzoic acid
CID 69469
2-Sulfobenzoic acid
CID 12438
Benzoic acid, 3-(chlorosulfonyl)-
CID 77641
2-(Hydroxysulfamoyl)benzoic acid
CID 23645548
4-(Fluorosulfonyl)benzoic acid
CID 67998

Frequently Asked Questions

What is the IUPAC name of 4-deuterio-2-sulfobenzene-1,3-dicarboxylic acid?
The IUPAC name of 4-deuterio-2-sulfobenzene-1,3-dicarboxylic acid (CID 174553375) is 4-deuterio-2-sulfobenzene-1,3-dicarboxylic acid.
What is the SMILES notation for 4-deuterio-2-sulfobenzene-1,3-dicarboxylic acid?
The canonical SMILES for 4-deuterio-2-sulfobenzene-1,3-dicarboxylic acid is [2H]c1ccc(C(=O)O)c(S(=O)(=O)O)c1C(=O)O.
What is the InChIKey of 4-deuterio-2-sulfobenzene-1,3-dicarboxylic acid?
The InChIKey is YZTJKOLMWJNVFH-VMNATFBRSA-N. The full InChI is InChI=1S/C8H6O7S/c9-7(10)4-2-1-3-5(8(11)12)6(4)16(13,14)15/h1-3H,(H,9,10)(H,11,12)(H,13,14,15)/i2D.
What are the key properties of 4-deuterio-2-sulfobenzene-1,3-dicarboxylic acid?
4-deuterio-2-sulfobenzene-1,3-dicarboxylic acid has a molecular weight of 247.20 g/mol, XLogP of 0.33, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-deuterio-2-sulfobenzene-1,3-dicarboxylic acid is sourced from PubChem (CID 174553375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).