2-(dimethylamino)-5-sulfobenzoic acid

C9H11NO5S — CID 23569701

IUPAC2-(dimethylamino)-5-sulfobenzoic acid
SMILESCN(C)c1ccc(S(=O)(=O)O)cc1C(=O)O
InChIInChI=1S/C9H11NO5S/c1-10(2)8-4-3-6(16(13,14)15)5-7(8)9(11)12/h3-5H,1-2H3,(H,11,12)(H,13,14,15)
InChIKeyHUJIOYUUKWDKHX-UHFFFAOYSA-N
MW245.26 g/mol
LogP0.70
Rot. Bonds3

About 2-(dimethylamino)-5-sulfobenzoic acid

2-(dimethylamino)-5-sulfobenzoic acid (PubChem CID 23569701) has the molecular formula C9H11NO5S and a molecular weight of 245.26 g/mol. Its IUPAC name is 2-(dimethylamino)-5-sulfobenzoic acid.

Molecular Properties

Compound Name2-(dimethylamino)-5-sulfobenzoic acid
PubChem CID23569701
Molecular FormulaC9H11NO5S
Molecular Weight245.26 g/mol
Exact Mass245.04
IUPAC Name2-(dimethylamino)-5-sulfobenzoic acid
SMILESCN(C)c1ccc(S(=O)(=O)O)cc1C(=O)O
InChIInChI=1S/C9H11NO5S/c1-10(2)8-4-3-6(16(13,14)15)5-7(8)9(11)12/h3-5H,1-2H3,(H,11,12)(H,13,14,15)
InChIKeyHUJIOYUUKWDKHX-UHFFFAOYSA-N
XLogP0.70
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.26
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-sulfophthalic acid;trihydrochloride
CID 173375578
2-(2-carboxy-4-sulfophenyl)-5-sulfobenzoic acid
CID 178078504
2-(dimethylamino)-5-iodobenzoic acid
CID 66696571
ethane;2-hydroxy-5-sulfobenzoic acid
CID 143907682
2-(dimethylamino)-5-formylbenzoic acid
CID 55255252
2-(dimethylamino)-5-[(4-methoxyphenyl)sulfonylamino]benzoic acid
CID 46292269
sodium 2-carboxy-5-sulfobenzoate
CID 23686671
disodium;hydride;2-hydroxy-5-sulfobenzoic acid
CID 173215805
sodium;hydride;2-hydroxy-5-sulfobenzoic acid;hydrochloride
CID 175438165
acetic acid;2-hydroxy-5-sulfobenzoic acid;propanoic acid
CID 161008670
ethane-1,2-diol;2-hydroxy-5-sulfobenzoic acid;dihydrate
CID 175240045
2-chloro-5-(dimethylsulfamoyl)benzoic acid
CID 2324784

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-5-sulfobenzoic acid?
The IUPAC name of 2-(dimethylamino)-5-sulfobenzoic acid (CID 23569701) is 2-(dimethylamino)-5-sulfobenzoic acid.
What is the SMILES notation for 2-(dimethylamino)-5-sulfobenzoic acid?
The canonical SMILES for 2-(dimethylamino)-5-sulfobenzoic acid is CN(C)c1ccc(S(=O)(=O)O)cc1C(=O)O.
What is the InChIKey of 2-(dimethylamino)-5-sulfobenzoic acid?
The InChIKey is HUJIOYUUKWDKHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO5S/c1-10(2)8-4-3-6(16(13,14)15)5-7(8)9(11)12/h3-5H,1-2H3,(H,11,12)(H,13,14,15).
What are the key properties of 2-(dimethylamino)-5-sulfobenzoic acid?
2-(dimethylamino)-5-sulfobenzoic acid has a molecular weight of 245.26 g/mol, XLogP of 0.70, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-5-sulfobenzoic acid is sourced from PubChem (CID 23569701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).