2-[4-(dibutylamino)benzoyl]oxyethanesulfonic acid

C17H27NO5S — CID 129061799

IUPAC2-[4-(dibutylamino)benzoyl]oxyethanesulfonic acid
SMILESCCCCN(CCCC)c1ccc(C(=O)OCCS(=O)(=O)O)cc1
InChIInChI=1S/C17H27NO5S/c1-3-5-11-18(12-6-4-2)16-9-7-15(8-10-16)17(19)23-13-14-24(20,21)22/h7-10H,3-6,11-14H2,1-2H3,(H,20,21,22)
InChIKeyBNXQJPQGOKVAQF-UHFFFAOYSA-N
MW357.47 g/mol
LogP3.14
Rot. Bonds11

About 2-[4-(dibutylamino)benzoyl]oxyethanesulfonic acid

2-[4-(dibutylamino)benzoyl]oxyethanesulfonic acid (PubChem CID 129061799) has the molecular formula C17H27NO5S and a molecular weight of 357.47 g/mol. Its IUPAC name is 2-[4-(dibutylamino)benzoyl]oxyethanesulfonic acid.

Molecular Properties

Compound Name2-[4-(dibutylamino)benzoyl]oxyethanesulfonic acid
PubChem CID129061799
Molecular FormulaC17H27NO5S
Molecular Weight357.47 g/mol
Exact Mass357.16
IUPAC Name2-[4-(dibutylamino)benzoyl]oxyethanesulfonic acid
SMILESCCCCN(CCCC)c1ccc(C(=O)OCCS(=O)(=O)O)cc1
InChIInChI=1S/C17H27NO5S/c1-3-5-11-18(12-6-4-2)16-9-7-15(8-10-16)17(19)23-13-14-24(20,21)22/h7-10H,3-6,11-14H2,1-2H3,(H,20,21,22)
InChIKeyBNXQJPQGOKVAQF-UHFFFAOYSA-N
XLogP3.14
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.47
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(4-amino-N-butylanilino)propane-1-sulfonic acid
CID 4614654
3-(N-butyl-4-ethoxycarbonylanilino)propanoic acid
CID 82317929
2-(dimethylamino)ethyl 4-[butyl(methyl)amino]benzoate
CID 134843847
bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide
CID 175173285
2-(2-octoxycarbonylbenzoyl)oxyethanesulfonic acid
CID 101304628
pentyl 4-[hexyl(methyl)amino]benzoate
CID 139769099
hexyl 4-[hexyl(propan-2-yl)amino]benzoate
CID 139788794
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
butyl 4-(methylsulfonylmethyl)benzoate
CID 112723686
2-(4-nitrobenzoyl)oxyethanesulfonic acid
CID 129061939
bis[3-(dihexylamino)propyl] benzene-1,4-dicarboxylate
CID 139956404

Frequently Asked Questions

What is the IUPAC name of 2-[4-(dibutylamino)benzoyl]oxyethanesulfonic acid?
The IUPAC name of 2-[4-(dibutylamino)benzoyl]oxyethanesulfonic acid (CID 129061799) is 2-[4-(dibutylamino)benzoyl]oxyethanesulfonic acid.
What is the SMILES notation for 2-[4-(dibutylamino)benzoyl]oxyethanesulfonic acid?
The canonical SMILES for 2-[4-(dibutylamino)benzoyl]oxyethanesulfonic acid is CCCCN(CCCC)c1ccc(C(=O)OCCS(=O)(=O)O)cc1.
What is the InChIKey of 2-[4-(dibutylamino)benzoyl]oxyethanesulfonic acid?
The InChIKey is BNXQJPQGOKVAQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO5S/c1-3-5-11-18(12-6-4-2)16-9-7-15(8-10-16)17(19)23-13-14-24(20,21)22/h7-10H,3-6,11-14H2,1-2H3,(H,20,21,22).
What are the key properties of 2-[4-(dibutylamino)benzoyl]oxyethanesulfonic acid?
2-[4-(dibutylamino)benzoyl]oxyethanesulfonic acid has a molecular weight of 357.47 g/mol, XLogP of 3.14, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dibutylamino)benzoyl]oxyethanesulfonic acid is sourced from PubChem (CID 129061799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).