amino 2,4,6-trimethylbenzenesulfonate;methyl 2,4,6-trimethylbenzenesulfonate

C19H27NO6S2 — CID 163939417

IUPACamino 2,4,6-trimethylbenzenesulfonate;methyl 2,4,6-trimethylbenzenesulfonate
SMILESCOS(=O)(=O)c1c(C)cc(C)cc1C.Cc1cc(C)c(S(=O)(=O)ON)c(C)c1
InChIInChI=1S/C10H14O3S.C9H13NO3S/c1-7-5-8(2)10(9(3)6-7)14(11,12)13-4;1-6-4-7(2)9(8(3)5-6)14(11,12)13-10/h5-6H,1-4H3;4-5H,10H2,1-3H3
InChIKeyRPSCUWXATDJGSD-UHFFFAOYSA-N
MW429.56 g/mol
LogP3.14
Rot. Bonds4

About amino 2,4,6-trimethylbenzenesulfonate;methyl 2,4,6-trimethylbenzenesulfonate

amino 2,4,6-trimethylbenzenesulfonate;methyl 2,4,6-trimethylbenzenesulfonate (PubChem CID 163939417) has the molecular formula C19H27NO6S2 and a molecular weight of 429.56 g/mol. Its IUPAC name is amino 2,4,6-trimethylbenzenesulfonate;methyl 2,4,6-trimethylbenzenesulfonate.

Molecular Properties

Compound Nameamino 2,4,6-trimethylbenzenesulfonate;methyl 2,4,6-trimethylbenzenesulfonate
PubChem CID163939417
Molecular FormulaC19H27NO6S2
Molecular Weight429.56 g/mol
Exact Mass429.13
IUPAC Nameamino 2,4,6-trimethylbenzenesulfonate;methyl 2,4,6-trimethylbenzenesulfonate
SMILESCOS(=O)(=O)c1c(C)cc(C)cc1C.Cc1cc(C)c(S(=O)(=O)ON)c(C)c1
InChIInChI=1S/C10H14O3S.C9H13NO3S/c1-7-5-8(2)10(9(3)6-7)14(11,12)13-4;1-6-4-7(2)9(8(3)5-6)14(11,12)13-10/h5-6H,1-4H3;4-5H,10H2,1-3H3
InChIKeyRPSCUWXATDJGSD-UHFFFAOYSA-N
XLogP3.14
TPSA112.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.56
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze amino 2,4,6-trimethylbenzenesulfonate;methyl 2,4,6-trimethylbenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of amino 2,4,6-trimethylbenzenesulfonate;methyl 2,4,6-trimethylbenzenesulfonate?
The IUPAC name of amino 2,4,6-trimethylbenzenesulfonate;methyl 2,4,6-trimethylbenzenesulfonate (CID 163939417) is amino 2,4,6-trimethylbenzenesulfonate;methyl 2,4,6-trimethylbenzenesulfonate.
What is the SMILES notation for amino 2,4,6-trimethylbenzenesulfonate;methyl 2,4,6-trimethylbenzenesulfonate?
The canonical SMILES for amino 2,4,6-trimethylbenzenesulfonate;methyl 2,4,6-trimethylbenzenesulfonate is COS(=O)(=O)c1c(C)cc(C)cc1C.Cc1cc(C)c(S(=O)(=O)ON)c(C)c1.
What is the InChIKey of amino 2,4,6-trimethylbenzenesulfonate;methyl 2,4,6-trimethylbenzenesulfonate?
The InChIKey is RPSCUWXATDJGSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3S.C9H13NO3S/c1-7-5-8(2)10(9(3)6-7)14(11,12)13-4;1-6-4-7(2)9(8(3)5-6)14(11,12)13-10/h5-6H,1-4H3;4-5H,10H2,1-3H3.
What are the key properties of amino 2,4,6-trimethylbenzenesulfonate;methyl 2,4,6-trimethylbenzenesulfonate?
amino 2,4,6-trimethylbenzenesulfonate;methyl 2,4,6-trimethylbenzenesulfonate has a molecular weight of 429.56 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for amino 2,4,6-trimethylbenzenesulfonate;methyl 2,4,6-trimethylbenzenesulfonate is sourced from PubChem (CID 163939417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).