2-[amino(tetraethyl)-λ6-sulfanyl]sulfonylbenzoic acid

C15H27NO4S2 — CID 90803058

IUPAC2-[amino(tetraethyl)-λ6-sulfanyl]sulfonylbenzoic acid
SMILESCCS(N)(CC)(CC)(CC)S(=O)(=O)c1ccccc1C(=O)O
InChIInChI=1S/C15H27NO4S2/c1-5-22(16,6-2,7-3,8-4)21(19,20)14-12-10-9-11-13(14)15(17)18/h9-12H,5-8,16H2,1-4H3,(H,17,18)
InChIKeyLPYGZWCQVADZHK-UHFFFAOYSA-N
MW349.52 g/mol
LogP2.90
Rot. Bonds7

About 2-[amino(tetraethyl)-λ6-sulfanyl]sulfonylbenzoic acid

2-[amino(tetraethyl)-λ6-sulfanyl]sulfonylbenzoic acid (PubChem CID 90803058) has the molecular formula C15H27NO4S2 and a molecular weight of 349.52 g/mol. Its IUPAC name is 2-[amino(tetraethyl)-λ6-sulfanyl]sulfonylbenzoic acid.

Molecular Properties

Compound Name2-[amino(tetraethyl)-λ6-sulfanyl]sulfonylbenzoic acid
PubChem CID90803058
Molecular FormulaC15H27NO4S2
Molecular Weight349.52 g/mol
Exact Mass349.14
IUPAC Name2-[amino(tetraethyl)-λ6-sulfanyl]sulfonylbenzoic acid
SMILESCCS(N)(CC)(CC)(CC)S(=O)(=O)c1ccccc1C(=O)O
InChIInChI=1S/C15H27NO4S2/c1-5-22(16,6-2,7-3,8-4)21(19,20)14-12-10-9-11-13(14)15(17)18/h9-12H,5-8,16H2,1-4H3,(H,17,18)
InChIKeyLPYGZWCQVADZHK-UHFFFAOYSA-N
XLogP2.90
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.52
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(ethylsulfamoyl)benzoic acid
CID 18725198
2-[ethyl(methyl)sulfamoyl]benzoic acid
CID 43263319
2-[1-(diethylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid
CID 43117020
lithium;2-sulfobenzoic acid;chloride
CID 87872456
2-[ethyl(phenyl)sulfamoyl]benzoic acid
CID 18615557
2-benzylsulfonylbenzoic acid
CID 561426
2-[(2-amino-2-oxoethyl)-methylsulfamoyl]benzoic acid
CID 43374078
2-[methoxy(methyl)sulfamoyl]benzoic acid
CID 13140209
2-(3-amino-3-oxopropyl)sulfonylbenzoic acid
CID 43152539
2-(fluorosulfamoyl)benzoic acid
CID 87516154
2-[2-(2-sulfamoylphenyl)acetyl]benzoic acid
CID 152904860
2-(2-fluoropropylsulfonyl)benzoic acid
CID 84705661

Frequently Asked Questions

What is the IUPAC name of 2-[amino(tetraethyl)-λ6-sulfanyl]sulfonylbenzoic acid?
The IUPAC name of 2-[amino(tetraethyl)-λ6-sulfanyl]sulfonylbenzoic acid (CID 90803058) is 2-[amino(tetraethyl)-λ6-sulfanyl]sulfonylbenzoic acid.
What is the SMILES notation for 2-[amino(tetraethyl)-λ6-sulfanyl]sulfonylbenzoic acid?
The canonical SMILES for 2-[amino(tetraethyl)-λ6-sulfanyl]sulfonylbenzoic acid is CCS(N)(CC)(CC)(CC)S(=O)(=O)c1ccccc1C(=O)O.
What is the InChIKey of 2-[amino(tetraethyl)-λ6-sulfanyl]sulfonylbenzoic acid?
The InChIKey is LPYGZWCQVADZHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO4S2/c1-5-22(16,6-2,7-3,8-4)21(19,20)14-12-10-9-11-13(14)15(17)18/h9-12H,5-8,16H2,1-4H3,(H,17,18).
What are the key properties of 2-[amino(tetraethyl)-λ6-sulfanyl]sulfonylbenzoic acid?
2-[amino(tetraethyl)-λ6-sulfanyl]sulfonylbenzoic acid has a molecular weight of 349.52 g/mol, XLogP of 2.90, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[amino(tetraethyl)-λ6-sulfanyl]sulfonylbenzoic acid is sourced from PubChem (CID 90803058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).