1-(diethylamino)-3-phenoxypropane-2-sulfonic acid

C13H21NO4S — CID 86077340

IUPAC1-(diethylamino)-3-phenoxypropane-2-sulfonic acid
SMILESCCN(CC)CC(COc1ccccc1)S(=O)(=O)O
InChIInChI=1S/C13H21NO4S/c1-3-14(4-2)10-13(19(15,16)17)11-18-12-8-6-5-7-9-12/h5-9,13H,3-4,10-11H2,1-2H3,(H,15,16,17)
InChIKeySIUNEEZCLRPCBW-UHFFFAOYSA-N
MW287.38 g/mol
LogP1.66
Rot. Bonds8

About 1-(diethylamino)-3-phenoxypropane-2-sulfonic acid

1-(diethylamino)-3-phenoxypropane-2-sulfonic acid (PubChem CID 86077340) has the molecular formula C13H21NO4S and a molecular weight of 287.38 g/mol. Its IUPAC name is 1-(diethylamino)-3-phenoxypropane-2-sulfonic acid.

Molecular Properties

Compound Name1-(diethylamino)-3-phenoxypropane-2-sulfonic acid
PubChem CID86077340
Molecular FormulaC13H21NO4S
Molecular Weight287.38 g/mol
Exact Mass287.12
IUPAC Name1-(diethylamino)-3-phenoxypropane-2-sulfonic acid
SMILESCCN(CC)CC(COc1ccccc1)S(=O)(=O)O
InChIInChI=1S/C13H21NO4S/c1-3-14(4-2)10-13(19(15,16)17)11-18-12-8-6-5-7-9-12/h5-9,13H,3-4,10-11H2,1-2H3,(H,15,16,17)
InChIKeySIUNEEZCLRPCBW-UHFFFAOYSA-N
XLogP1.66
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-hydroxy-2-phenoxyethanesulfonic acid
CID 87253852
(2R)-1-(diethylamino)-3-(4-phenylmethoxyphenoxy)propan-2-ol
CID 7157614
2-(diethylamino)-N-(1-phenoxypropan-2-yl)acetamide;hydrochloride
CID 86131019
(2S)-1-[ethyl(2-methylprop-2-enyl)amino]-3-phenoxypropan-2-ol
CID 2102012
ethane;1-phenoxypropan-2-ol;propane
CID 90979198
2-hydroxy-3-phenoxypropane-1-sulfonic acid
CID 10149155
ethane;1-phenoxypropan-2-ol
CID 90926921
[2-(diethylamino)-1-phenylethyl] 2-phenoxyacetate;hydrochloride
CID 131700838
1-[2-[bis(2-hydroxy-3-phenoxypropyl)amino]ethyl-(2-hydroxy-3-phenoxypropyl)amino]-3-phenoxypropan-2-ol
CID 4019354
[(2R)-1-hydroxy-3-phenoxypropan-2-yl] hydrogen sulfate
CID 162928579
4-[benzenesulfonyl(ethyl)amino]-N-[(2R)-1-phenoxypropan-2-yl]benzamide
CID 125043112
4-fluoro-N-(2-hydroxy-3-phenoxypropyl)-N-methylbenzenesulfonamide
CID 122132161

Frequently Asked Questions

What is the IUPAC name of 1-(diethylamino)-3-phenoxypropane-2-sulfonic acid?
The IUPAC name of 1-(diethylamino)-3-phenoxypropane-2-sulfonic acid (CID 86077340) is 1-(diethylamino)-3-phenoxypropane-2-sulfonic acid.
What is the SMILES notation for 1-(diethylamino)-3-phenoxypropane-2-sulfonic acid?
The canonical SMILES for 1-(diethylamino)-3-phenoxypropane-2-sulfonic acid is CCN(CC)CC(COc1ccccc1)S(=O)(=O)O.
What is the InChIKey of 1-(diethylamino)-3-phenoxypropane-2-sulfonic acid?
The InChIKey is SIUNEEZCLRPCBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4S/c1-3-14(4-2)10-13(19(15,16)17)11-18-12-8-6-5-7-9-12/h5-9,13H,3-4,10-11H2,1-2H3,(H,15,16,17).
What are the key properties of 1-(diethylamino)-3-phenoxypropane-2-sulfonic acid?
1-(diethylamino)-3-phenoxypropane-2-sulfonic acid has a molecular weight of 287.38 g/mol, XLogP of 1.66, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diethylamino)-3-phenoxypropane-2-sulfonic acid is sourced from PubChem (CID 86077340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).