[bis(2-hydroxypropan-2-yl)amino] 4-methylbenzenesulfonate

C13H21NO5S — CID 175056612

IUPAC[bis(2-hydroxypropan-2-yl)amino] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)ON(C(C)(C)O)C(C)(C)O)cc1
InChIInChI=1S/C13H21NO5S/c1-10-6-8-11(9-7-10)20(17,18)19-14(12(2,3)15)13(4,5)16/h6-9,15-16H,1-5H3
InChIKeyLLYOQJBHJGXBRV-UHFFFAOYSA-N
MW303.38 g/mol
LogP1.37
Rot. Bonds5

About [bis(2-hydroxypropan-2-yl)amino] 4-methylbenzenesulfonate

[bis(2-hydroxypropan-2-yl)amino] 4-methylbenzenesulfonate (PubChem CID 175056612) has the molecular formula C13H21NO5S and a molecular weight of 303.38 g/mol. Its IUPAC name is [bis(2-hydroxypropan-2-yl)amino] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[bis(2-hydroxypropan-2-yl)amino] 4-methylbenzenesulfonate
PubChem CID175056612
Molecular FormulaC13H21NO5S
Molecular Weight303.38 g/mol
Exact Mass303.11
IUPAC Name[bis(2-hydroxypropan-2-yl)amino] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)ON(C(C)(C)O)C(C)(C)O)cc1
InChIInChI=1S/C13H21NO5S/c1-10-6-8-11(9-7-10)20(17,18)19-14(12(2,3)15)13(4,5)16/h6-9,15-16H,1-5H3
InChIKeyLLYOQJBHJGXBRV-UHFFFAOYSA-N
XLogP1.37
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

potassium 2-hydroxy-2-(4-methylphenyl)sulfonyloxypropanoate
CID 23699072
(4-methylphenyl)sulfonyl 2-bromo-2-methylpropanoate
CID 87356365
silyloxy 4-methylbenzenesulfonate
CID 131716836
methyl methanesulfonate;bis(methyl 4-methylbenzenesulfonate)
CID 159322206
2-[methyl-(4-methylphenyl)sulfonyloxyamino]propanoic acid
CID 71344527
[(2R)-2,3-dihydroxy-3-methylbutyl] 4-methylbenzenesulfonate
CID 11000254
[ditert-butyl-[ditert-butyl-(4-methylphenyl)sulfonyloxysilyl]silyl] 4-methylbenzenesulfonate
CID 89440328
2,3-dimethylbutan-2-yl 4-methylbenzenesulfonate
CID 139843459
amino 4-methylbenzenesulfonate
CID 10965249
methyl 4-methylbenzenesulfonate;hydrofluoride
CID 158630886
methyl 4-methylbenzenesulfonate;phosphane
CID 87524862
methyl 4-methylbenzenesulfonate;zinc
CID 174756808

Frequently Asked Questions

What is the IUPAC name of [bis(2-hydroxypropan-2-yl)amino] 4-methylbenzenesulfonate?
The IUPAC name of [bis(2-hydroxypropan-2-yl)amino] 4-methylbenzenesulfonate (CID 175056612) is [bis(2-hydroxypropan-2-yl)amino] 4-methylbenzenesulfonate.
What is the SMILES notation for [bis(2-hydroxypropan-2-yl)amino] 4-methylbenzenesulfonate?
The canonical SMILES for [bis(2-hydroxypropan-2-yl)amino] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)ON(C(C)(C)O)C(C)(C)O)cc1.
What is the InChIKey of [bis(2-hydroxypropan-2-yl)amino] 4-methylbenzenesulfonate?
The InChIKey is LLYOQJBHJGXBRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO5S/c1-10-6-8-11(9-7-10)20(17,18)19-14(12(2,3)15)13(4,5)16/h6-9,15-16H,1-5H3.
What are the key properties of [bis(2-hydroxypropan-2-yl)amino] 4-methylbenzenesulfonate?
[bis(2-hydroxypropan-2-yl)amino] 4-methylbenzenesulfonate has a molecular weight of 303.38 g/mol, XLogP of 1.37, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [bis(2-hydroxypropan-2-yl)amino] 4-methylbenzenesulfonate is sourced from PubChem (CID 175056612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).