amino 2,4,6-trimethylbenzenesulfonate

C9H13NO3S — CID 11830845

IUPACamino 2,4,6-trimethylbenzenesulfonate
SMILESCc1cc(C)c(S(=O)(=O)ON)c(C)c1
InChIInChI=1S/C9H13NO3S/c1-6-4-7(2)9(8(3)5-6)14(11,12)13-10/h4-5H,10H2,1-3H3
InChIKeyCHKQALUEEULCPZ-UHFFFAOYSA-N
MW215.27 g/mol
LogP1.19
Rot. Bonds2

About amino 2,4,6-trimethylbenzenesulfonate

amino 2,4,6-trimethylbenzenesulfonate (PubChem CID 11830845) has the molecular formula C9H13NO3S and a molecular weight of 215.27 g/mol. Its IUPAC name is amino 2,4,6-trimethylbenzenesulfonate.

Molecular Properties

Compound Nameamino 2,4,6-trimethylbenzenesulfonate
PubChem CID11830845
Molecular FormulaC9H13NO3S
Molecular Weight215.27 g/mol
Exact Mass215.06
IUPAC Nameamino 2,4,6-trimethylbenzenesulfonate
SMILESCc1cc(C)c(S(=O)(=O)ON)c(C)c1
InChIInChI=1S/C9H13NO3S/c1-6-4-7(2)9(8(3)5-6)14(11,12)13-10/h4-5H,10H2,1-3H3
InChIKeyCHKQALUEEULCPZ-UHFFFAOYSA-N
XLogP1.19
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.27
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

amino 2,4,6-trimethylbenzenesulfonate;methyl 2,4,6-trimethylbenzenesulfonate
CID 163939417
(2,4,6-trimethylphenyl)sulfonyl ethaneperoxoate
CID 154216478
1,3,5-trimethyl-2-methylsulfonylbenzene
CID 577272
N-methoxy-2,4,6-trimethyl-N-(2,4,6-trimethylphenyl)sulfonylbenzenesulfonamide
CID 169432194
ethyl (1E)-N-(2,4,6-trimethylphenyl)sulfonyloxyethanimidate
CID 6282444
[(1R,2R)-2-[(2,4,6-trimethylphenyl)sulfonyloxymethyl]cyclobutyl]methyl 2,4,6-trimethylbenzenesulfonate
CID 10648416
2-(2,4,6-trimethylphenyl)sulfonylpropan-2-amine
CID 117036213
hexyl 2,4,6-trimethylbenzenesulfonate
CID 71416672
(3-amino-1,3-thiazol-3-ium-2-yl) 2,4,6-trimethylbenzenesulfonate
CID 57320138
2-tert-butylsulfonyl-1,3,5-trimethylbenzene
CID 4069856
amino 4-methylbenzenesulfonate
CID 10965249
4-(2,4,6-trimethylphenyl)sulfonyloxybenzoic acid
CID 45464558

Frequently Asked Questions

What is the IUPAC name of amino 2,4,6-trimethylbenzenesulfonate?
The IUPAC name of amino 2,4,6-trimethylbenzenesulfonate (CID 11830845) is amino 2,4,6-trimethylbenzenesulfonate.
What is the SMILES notation for amino 2,4,6-trimethylbenzenesulfonate?
The canonical SMILES for amino 2,4,6-trimethylbenzenesulfonate is Cc1cc(C)c(S(=O)(=O)ON)c(C)c1.
What is the InChIKey of amino 2,4,6-trimethylbenzenesulfonate?
The InChIKey is CHKQALUEEULCPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3S/c1-6-4-7(2)9(8(3)5-6)14(11,12)13-10/h4-5H,10H2,1-3H3.
What are the key properties of amino 2,4,6-trimethylbenzenesulfonate?
amino 2,4,6-trimethylbenzenesulfonate has a molecular weight of 215.27 g/mol, XLogP of 1.19, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for amino 2,4,6-trimethylbenzenesulfonate is sourced from PubChem (CID 11830845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).