3-[bis(3-butoxy-2-hydroxypropyl)amino]benzenesulfonic acid

C20H35NO7S — CID 59343899

IUPAC3-[bis(3-butoxy-2-hydroxypropyl)amino]benzenesulfonic acid
SMILESCCCCOCC(O)CN(CC(O)COCCCC)c1cccc(S(=O)(=O)O)c1
InChIInChI=1S/C20H35NO7S/c1-3-5-10-27-15-18(22)13-21(14-19(23)16-28-11-6-4-2)17-8-7-9-20(12-17)29(24,25)26/h7-9,12,18-19,22-23H,3-6,10-11,13-16H2,1-2H3,(H,24,25,26)
InChIKeySZHLIUCUFXAGRG-UHFFFAOYSA-N
MW433.57 g/mol
LogP2.09
Rot. Bonds16

About 3-[bis(3-butoxy-2-hydroxypropyl)amino]benzenesulfonic acid

3-[bis(3-butoxy-2-hydroxypropyl)amino]benzenesulfonic acid (PubChem CID 59343899) has the molecular formula C20H35NO7S and a molecular weight of 433.57 g/mol. Its IUPAC name is 3-[bis(3-butoxy-2-hydroxypropyl)amino]benzenesulfonic acid.

Molecular Properties

Compound Name3-[bis(3-butoxy-2-hydroxypropyl)amino]benzenesulfonic acid
PubChem CID59343899
Molecular FormulaC20H35NO7S
Molecular Weight433.57 g/mol
Exact Mass433.21
IUPAC Name3-[bis(3-butoxy-2-hydroxypropyl)amino]benzenesulfonic acid
SMILESCCCCOCC(O)CN(CC(O)COCCCC)c1cccc(S(=O)(=O)O)c1
InChIInChI=1S/C20H35NO7S/c1-3-5-10-27-15-18(22)13-21(14-19(23)16-28-11-6-4-2)17-8-7-9-20(12-17)29(24,25)26/h7-9,12,18-19,22-23H,3-6,10-11,13-16H2,1-2H3,(H,24,25,26)
InChIKeySZHLIUCUFXAGRG-UHFFFAOYSA-N
XLogP2.09
TPSA116.53 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.57
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

potassium 3-[bis(3-butoxy-2-hydroxypropyl)amino]benzenesulfonate
CID 59343946
3-[bis(3-butoxy-2-hydroxypropyl)amino]benzenesulfonic acid;3-[bis(2-hydroxybutyl)amino]benzenesulfonic acid;2-[bis(2-hydroxy-3-methoxypropyl)amino]ethanesulfonic acid;2-[bis(2-hydroxy-3-phenoxypropyl)amino]ethanesulfonic acid;2-[bis(2-hydroxy-2-phenylethyl)amino]ethanesulfonic acid
CID 158043645
lithium;sodium;2-[bis(3-butoxy-2-hydroxypropyl)amino]ethanesulfonic acid;2-[bis(2-hydroxybutyl)amino]ethanesulfonic acid;bis(3-[bis(2-hydroxy-3-phenoxypropyl)amino]benzenesulfonate);2-[bis(2-hydroxy-2-phenylethyl)amino]ethanesulfonic acid
CID 160537297
1-butoxy-3-(N-(3-butoxy-2-hydroxypropyl)-4-methoxyanilino)propan-2-ol
CID 162141562
3-[(N-ethyl-3-sulfoanilino)methyl]benzenesulfonic acid
CID 53425538
3-[bis(2-butoxyethyl)amino]-N-phenylbenzenesulfonamide
CID 54118220
(2R)-1-butoxybutan-2-ol
CID 27255938
4-[[2-hydroxy-3-[4-(2-hydroxybutoxy)butoxy]propyl]-methylamino]naphthalene-1-sulfonic acid
CID 140910792
[(2R)-2-hydroxy-3-icosoxypropyl] 3-nitrobenzenesulfonate
CID 10030641
1-butoxy-3-(4-methylsulfonylanilino)propan-2-ol
CID 107262488
1-butoxy-3-[[3-[[(3-butoxy-2-hydroxypropyl)amino]methyl]phenyl]methylamino]propan-2-ol
CID 101292349
3-nonylbenzenesulfonic acid
CID 14941614

Frequently Asked Questions

What is the IUPAC name of 3-[bis(3-butoxy-2-hydroxypropyl)amino]benzenesulfonic acid?
The IUPAC name of 3-[bis(3-butoxy-2-hydroxypropyl)amino]benzenesulfonic acid (CID 59343899) is 3-[bis(3-butoxy-2-hydroxypropyl)amino]benzenesulfonic acid.
What is the SMILES notation for 3-[bis(3-butoxy-2-hydroxypropyl)amino]benzenesulfonic acid?
The canonical SMILES for 3-[bis(3-butoxy-2-hydroxypropyl)amino]benzenesulfonic acid is CCCCOCC(O)CN(CC(O)COCCCC)c1cccc(S(=O)(=O)O)c1.
What is the InChIKey of 3-[bis(3-butoxy-2-hydroxypropyl)amino]benzenesulfonic acid?
The InChIKey is SZHLIUCUFXAGRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35NO7S/c1-3-5-10-27-15-18(22)13-21(14-19(23)16-28-11-6-4-2)17-8-7-9-20(12-17)29(24,25)26/h7-9,12,18-19,22-23H,3-6,10-11,13-16H2,1-2H3,(H,24,25,26).
What are the key properties of 3-[bis(3-butoxy-2-hydroxypropyl)amino]benzenesulfonic acid?
3-[bis(3-butoxy-2-hydroxypropyl)amino]benzenesulfonic acid has a molecular weight of 433.57 g/mol, XLogP of 2.09, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(3-butoxy-2-hydroxypropyl)amino]benzenesulfonic acid is sourced from PubChem (CID 59343899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).