[1-hydroxy-3-methylsulfonyl-2-(propylamino)propan-2-yl] 4-methylbenzenesulfonate

C14H23NO6S2 — CID 88766916

IUPAC[1-hydroxy-3-methylsulfonyl-2-(propylamino)propan-2-yl] 4-methylbenzenesulfonate
SMILESCCCNC(CO)(CS(C)(=O)=O)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H23NO6S2/c1-4-9-15-14(10-16,11-22(3,17)18)21-23(19,20)13-7-5-12(2)6-8-13/h5-8,15-16H,4,9-11H2,1-3H3
InChIKeyDOKAPOOASYKIKG-UHFFFAOYSA-N
MW365.47 g/mol
LogP0.43
Rot. Bonds9

About [1-hydroxy-3-methylsulfonyl-2-(propylamino)propan-2-yl] 4-methylbenzenesulfonate

[1-hydroxy-3-methylsulfonyl-2-(propylamino)propan-2-yl] 4-methylbenzenesulfonate (PubChem CID 88766916) has the molecular formula C14H23NO6S2 and a molecular weight of 365.47 g/mol. Its IUPAC name is [1-hydroxy-3-methylsulfonyl-2-(propylamino)propan-2-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[1-hydroxy-3-methylsulfonyl-2-(propylamino)propan-2-yl] 4-methylbenzenesulfonate
PubChem CID88766916
Molecular FormulaC14H23NO6S2
Molecular Weight365.47 g/mol
Exact Mass365.10
IUPAC Name[1-hydroxy-3-methylsulfonyl-2-(propylamino)propan-2-yl] 4-methylbenzenesulfonate
SMILESCCCNC(CO)(CS(C)(=O)=O)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H23NO6S2/c1-4-9-15-14(10-16,11-22(3,17)18)21-23(19,20)13-7-5-12(2)6-8-13/h5-8,15-16H,4,9-11H2,1-3H3
InChIKeyDOKAPOOASYKIKG-UHFFFAOYSA-N
XLogP0.43
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.47
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

tris(dodecylamino)methyl 4-methylbenzenesulfonate
CID 88815210
[2,6-dimethyl-4-(2-methylpropyl)heptan-4-yl] 4-methylbenzenesulfonate
CID 89415026
(1,2-dihydroxy-3-methylhexan-3-yl) 4-methylbenzenesulfonate
CID 89152460
2,3-dimethylbutan-2-yl 4-methylbenzenesulfonate
CID 139843459
ethyl 2-(4-methylphenyl)sulfonyloxypropanoate
CID 562846
4-methylbenzenesulfonate;2,2,2-trifluoroethanol
CID 131722453
methyl 2,5,5-trimethyl-2-(4-methylphenyl)sulfonyloxy-3-oxohexanoate
CID 87460648
ethoxy-[(4-methylphenyl)sulfonyloxymethyl]phosphinic acid
CID 10957350
(4,5,5-trimethyl-4-silyloxyhexan-2-yl) 4-methylbenzenesulfonate
CID 173064331
[2-(4-methylphenyl)sulfonyloxy-1,3-diphenylpropan-2-yl]phosphonic acid
CID 87815465
(4-methylphenyl)sulfonyl 2-hydroxyacetate
CID 154101157
ethyl 4-methylbenzenesulfonate;methyl 4-methylbenzenesulfonate
CID 159715992

Frequently Asked Questions

What is the IUPAC name of [1-hydroxy-3-methylsulfonyl-2-(propylamino)propan-2-yl] 4-methylbenzenesulfonate?
The IUPAC name of [1-hydroxy-3-methylsulfonyl-2-(propylamino)propan-2-yl] 4-methylbenzenesulfonate (CID 88766916) is [1-hydroxy-3-methylsulfonyl-2-(propylamino)propan-2-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [1-hydroxy-3-methylsulfonyl-2-(propylamino)propan-2-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [1-hydroxy-3-methylsulfonyl-2-(propylamino)propan-2-yl] 4-methylbenzenesulfonate is CCCNC(CO)(CS(C)(=O)=O)OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [1-hydroxy-3-methylsulfonyl-2-(propylamino)propan-2-yl] 4-methylbenzenesulfonate?
The InChIKey is DOKAPOOASYKIKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO6S2/c1-4-9-15-14(10-16,11-22(3,17)18)21-23(19,20)13-7-5-12(2)6-8-13/h5-8,15-16H,4,9-11H2,1-3H3.
What are the key properties of [1-hydroxy-3-methylsulfonyl-2-(propylamino)propan-2-yl] 4-methylbenzenesulfonate?
[1-hydroxy-3-methylsulfonyl-2-(propylamino)propan-2-yl] 4-methylbenzenesulfonate has a molecular weight of 365.47 g/mol, XLogP of 0.43, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-hydroxy-3-methylsulfonyl-2-(propylamino)propan-2-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 88766916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).