[methyl(propan-2-yl)amino]methyl 4-methylbenzenesulfonate;propyl 4-methylbenzenesulfonate

C22H33NO6S2 — CID 91022130

IUPAC[methyl(propan-2-yl)amino]methyl 4-methylbenzenesulfonate;propyl 4-methylbenzenesulfonate
SMILESCCCOS(=O)(=O)c1ccc(C)cc1.Cc1ccc(S(=O)(=O)OCN(C)C(C)C)cc1
InChIInChI=1S/C12H19NO3S.C10H14O3S/c1-10(2)13(4)9-16-17(14,15)12-7-5-11(3)6-8-12;1-3-8-13-14(11,12)10-6-4-9(2)5-7-10/h5-8,10H,9H2,1-4H3;4-7H,3,8H2,1-2H3
InChIKeyOBRUTJGQJZYADW-UHFFFAOYSA-N
MW471.64 g/mol
LogP4.11
Rot. Bonds9

About [methyl(propan-2-yl)amino]methyl 4-methylbenzenesulfonate;propyl 4-methylbenzenesulfonate

[methyl(propan-2-yl)amino]methyl 4-methylbenzenesulfonate;propyl 4-methylbenzenesulfonate (PubChem CID 91022130) has the molecular formula C22H33NO6S2 and a molecular weight of 471.64 g/mol. Its IUPAC name is [methyl(propan-2-yl)amino]methyl 4-methylbenzenesulfonate;propyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[methyl(propan-2-yl)amino]methyl 4-methylbenzenesulfonate;propyl 4-methylbenzenesulfonate
PubChem CID91022130
Molecular FormulaC22H33NO6S2
Molecular Weight471.64 g/mol
Exact Mass471.17
IUPAC Name[methyl(propan-2-yl)amino]methyl 4-methylbenzenesulfonate;propyl 4-methylbenzenesulfonate
SMILESCCCOS(=O)(=O)c1ccc(C)cc1.Cc1ccc(S(=O)(=O)OCN(C)C(C)C)cc1
InChIInChI=1S/C12H19NO3S.C10H14O3S/c1-10(2)13(4)9-16-17(14,15)12-7-5-11(3)6-8-12;1-3-8-13-14(11,12)10-6-4-9(2)5-7-10/h5-8,10H,9H2,1-4H3;4-7H,3,8H2,1-2H3
InChIKeyOBRUTJGQJZYADW-UHFFFAOYSA-N
XLogP4.11
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.64
LogP ≤ 54.11
H-Bond Donors ≤ 50
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

Ethylene glycol ditosylate
CID 228289
838 D
CID 198160
N,N'-Ethylenebis(N-methyl-P-toluenesulfonamide)
CID 228118
3-(4-Methylphenyl)sulfonyloxypropyl 4-methylbenzenesulfonate
CID 230370
N,N-bis(2-(p-toluenesulfonyloxy)ethyl)-p-toluenesulfonamide
CID 267409
Tetrabutylammonium, salt with 4-methylbenzenesulphonic acid (1:1)
CID 10971700
Methyltributylammonium P-toluenesulfonate
CID 45049637
3-Methylene-1,5-bis(p-tolylsulfonyl)-9-sec-butyl-1,5,9-triazacyclododecane
CID 396216
3-Methylene-9-propyl-1,5-bis(p-tolylsulfonyl)-1,5,9-triazacyclododecane
CID 396234
9-Isopropyl-3-methylene-1,5-bis(p-tolylsulfonyl)-1,5,9-triazacyclododecane
CID 396240
ST50222230
CID 351386
Ethanaminium, 2-hydroxy-N,N,N-trimethyl-, 4-methylbenzenesulfonate (1:1)
CID 10923804

Frequently Asked Questions

What is the IUPAC name of [methyl(propan-2-yl)amino]methyl 4-methylbenzenesulfonate;propyl 4-methylbenzenesulfonate?
The IUPAC name of [methyl(propan-2-yl)amino]methyl 4-methylbenzenesulfonate;propyl 4-methylbenzenesulfonate (CID 91022130) is [methyl(propan-2-yl)amino]methyl 4-methylbenzenesulfonate;propyl 4-methylbenzenesulfonate.
What is the SMILES notation for [methyl(propan-2-yl)amino]methyl 4-methylbenzenesulfonate;propyl 4-methylbenzenesulfonate?
The canonical SMILES for [methyl(propan-2-yl)amino]methyl 4-methylbenzenesulfonate;propyl 4-methylbenzenesulfonate is CCCOS(=O)(=O)c1ccc(C)cc1.Cc1ccc(S(=O)(=O)OCN(C)C(C)C)cc1.
What is the InChIKey of [methyl(propan-2-yl)amino]methyl 4-methylbenzenesulfonate;propyl 4-methylbenzenesulfonate?
The InChIKey is OBRUTJGQJZYADW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3S.C10H14O3S/c1-10(2)13(4)9-16-17(14,15)12-7-5-11(3)6-8-12;1-3-8-13-14(11,12)10-6-4-9(2)5-7-10/h5-8,10H,9H2,1-4H3;4-7H,3,8H2,1-2H3.
What are the key properties of [methyl(propan-2-yl)amino]methyl 4-methylbenzenesulfonate;propyl 4-methylbenzenesulfonate?
[methyl(propan-2-yl)amino]methyl 4-methylbenzenesulfonate;propyl 4-methylbenzenesulfonate has a molecular weight of 471.64 g/mol, XLogP of 4.11, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [methyl(propan-2-yl)amino]methyl 4-methylbenzenesulfonate;propyl 4-methylbenzenesulfonate is sourced from PubChem (CID 91022130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).