4-[bis(methoxymethyl)amino]benzenesulfonic acid

C10H15NO5S — CID 58852447

IUPAC4-[bis(methoxymethyl)amino]benzenesulfonic acid
SMILESCOCN(COC)c1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C10H15NO5S/c1-15-7-11(8-16-2)9-3-5-10(6-4-9)17(12,13)14/h3-6H,7-8H2,1-2H3,(H,12,13,14)
InChIKeyOSKSOPKXCIGQTJ-UHFFFAOYSA-N
MW261.30 g/mol
LogP0.95
Rot. Bonds6

About 4-[bis(methoxymethyl)amino]benzenesulfonic acid

4-[bis(methoxymethyl)amino]benzenesulfonic acid (PubChem CID 58852447) has the molecular formula C10H15NO5S and a molecular weight of 261.30 g/mol. Its IUPAC name is 4-[bis(methoxymethyl)amino]benzenesulfonic acid.

Molecular Properties

Compound Name4-[bis(methoxymethyl)amino]benzenesulfonic acid
PubChem CID58852447
Molecular FormulaC10H15NO5S
Molecular Weight261.30 g/mol
Exact Mass261.07
IUPAC Name4-[bis(methoxymethyl)amino]benzenesulfonic acid
SMILESCOCN(COC)c1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C10H15NO5S/c1-15-7-11(8-16-2)9-3-5-10(6-4-9)17(12,13)14/h3-6H,7-8H2,1-2H3,(H,12,13,14)
InChIKeyOSKSOPKXCIGQTJ-UHFFFAOYSA-N
XLogP0.95
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.30
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)-N-(4-methoxyphenyl)anilino]benzenesulfonic acid
CID 146021321
4-ethylbenzenesulfonic acid
CID 144748480
4-(N-[4-(N,4-dimethylanilino)phenyl]-4-methylanilino)benzenesulfonic acid
CID 59222690
2-methoxyethanol;4-methylbenzenesulfonic acid
CID 86185124
4-methylbenzenesulfonic acid;O-methylhydroxylamine
CID 175159751
4-(hydroxymethyl)benzenesulfonic acid;methanesulfonic acid
CID 166731783
N,N-diethylpyridin-4-amine;4-methylbenzenesulfonic acid
CID 173208450
4-methylbenzenesulfonic acid
CID 157221593
4-(sulfanylmethyl)benzenesulfonic acid
CID 57264767
4-[4-(dimethylamino)anilino]benzenesulfonic acid
CID 22146835
4-[dimethoxy-(4-sulfophenyl)silyl]benzenesulfonic acid
CID 132580351
4-ethoxybenzenesulfonic acid
CID 7013020

Frequently Asked Questions

What is the IUPAC name of 4-[bis(methoxymethyl)amino]benzenesulfonic acid?
The IUPAC name of 4-[bis(methoxymethyl)amino]benzenesulfonic acid (CID 58852447) is 4-[bis(methoxymethyl)amino]benzenesulfonic acid.
What is the SMILES notation for 4-[bis(methoxymethyl)amino]benzenesulfonic acid?
The canonical SMILES for 4-[bis(methoxymethyl)amino]benzenesulfonic acid is COCN(COC)c1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-[bis(methoxymethyl)amino]benzenesulfonic acid?
The InChIKey is OSKSOPKXCIGQTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO5S/c1-15-7-11(8-16-2)9-3-5-10(6-4-9)17(12,13)14/h3-6H,7-8H2,1-2H3,(H,12,13,14).
What are the key properties of 4-[bis(methoxymethyl)amino]benzenesulfonic acid?
4-[bis(methoxymethyl)amino]benzenesulfonic acid has a molecular weight of 261.30 g/mol, XLogP of 0.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(methoxymethyl)amino]benzenesulfonic acid is sourced from PubChem (CID 58852447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).