N,N-dimethylmethanamine;(2-methylphenoxy) benzenesulfonate

C16H21NO4S — CID 87854358

IUPACN,N-dimethylmethanamine;(2-methylphenoxy) benzenesulfonate
SMILESCN(C)C.Cc1ccccc1OOS(=O)(=O)c1ccccc1
InChIInChI=1S/C13H12O4S.C3H9N/c1-11-7-5-6-10-13(11)16-17-18(14,15)12-8-3-2-4-9-12;1-4(2)3/h2-10H,1H3;1-3H3
InChIKeyGINGZCYJTNHIGZ-UHFFFAOYSA-N
MW323.41 g/mol
LogP2.87
Rot. Bonds4

About N,N-dimethylmethanamine;(2-methylphenoxy) benzenesulfonate

N,N-dimethylmethanamine;(2-methylphenoxy) benzenesulfonate (PubChem CID 87854358) has the molecular formula C16H21NO4S and a molecular weight of 323.41 g/mol. Its IUPAC name is N,N-dimethylmethanamine;(2-methylphenoxy) benzenesulfonate.

Molecular Properties

Compound NameN,N-dimethylmethanamine;(2-methylphenoxy) benzenesulfonate
PubChem CID87854358
Molecular FormulaC16H21NO4S
Molecular Weight323.41 g/mol
Exact Mass323.12
IUPAC NameN,N-dimethylmethanamine;(2-methylphenoxy) benzenesulfonate
SMILESCN(C)C.Cc1ccccc1OOS(=O)(=O)c1ccccc1
InChIInChI=1S/C13H12O4S.C3H9N/c1-11-7-5-6-10-13(11)16-17-18(14,15)12-8-3-2-4-9-12;1-4(2)3/h2-10H,1H3;1-3H3
InChIKeyGINGZCYJTNHIGZ-UHFFFAOYSA-N
XLogP2.87
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

CID 172832432
CID 172832432
(2-methylphenyl) 4-methylsulfonylbenzenesulfonate
CID 39977497
(2-dodecylsulfonylphenoxy) benzenesulfonate
CID 86758521
(2-methylphenyl) 4-sulfamoylbenzenesulfonate
CID 26526951
N-methyl-N-(2-methylphenoxy)sulfanylmethanamine
CID 176993440
2-[benzenesulfonyl(methyl)amino]-N-methyl-N-[2-(2-methylphenoxy)ethyl]acetamide
CID 55623064
(2-methylphenyl) benzenecarboperoxoate
CID 20535539
ethane;(2-methylphenyl) trifluoromethanesulfonate
CID 91178585
trifluoromethoxy benzenesulfonate
CID 140517692
[3-(benzenesulfonyloxy)-4-methylpentan-2-yl] benzenesulfonate
CID 89440454
(2-methylphenyl) 4-acetamidobenzenesulfonate
CID 26946393
N,N-dimethylmethanamine;octyl benzenesulfonate
CID 174627358

Frequently Asked Questions

What is the IUPAC name of N,N-dimethylmethanamine;(2-methylphenoxy) benzenesulfonate?
The IUPAC name of N,N-dimethylmethanamine;(2-methylphenoxy) benzenesulfonate (CID 87854358) is N,N-dimethylmethanamine;(2-methylphenoxy) benzenesulfonate.
What is the SMILES notation for N,N-dimethylmethanamine;(2-methylphenoxy) benzenesulfonate?
The canonical SMILES for N,N-dimethylmethanamine;(2-methylphenoxy) benzenesulfonate is CN(C)C.Cc1ccccc1OOS(=O)(=O)c1ccccc1.
What is the InChIKey of N,N-dimethylmethanamine;(2-methylphenoxy) benzenesulfonate?
The InChIKey is GINGZCYJTNHIGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O4S.C3H9N/c1-11-7-5-6-10-13(11)16-17-18(14,15)12-8-3-2-4-9-12;1-4(2)3/h2-10H,1H3;1-3H3.
What are the key properties of N,N-dimethylmethanamine;(2-methylphenoxy) benzenesulfonate?
N,N-dimethylmethanamine;(2-methylphenoxy) benzenesulfonate has a molecular weight of 323.41 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethylmethanamine;(2-methylphenoxy) benzenesulfonate is sourced from PubChem (CID 87854358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).