4-methylbenzenesulfonic acid;trimethyl(prop-2-enyl)azanium

C13H22NO3S+ — CID 6713455

IUPAC4-methylbenzenesulfonic acid;trimethyl(prop-2-enyl)azanium
SMILESC=CC[N+](C)(C)C.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C7H8O3S.C6H14N/c1-6-2-4-7(5-3-6)11(8,9)10;1-5-6-7(2,3)4/h2-5H,1H3,(H,8,9,10);5H,1,6H2,2-4H3/q;+1
InChIKeyUIOGHEKXNBIEIQ-UHFFFAOYSA-N
MW272.39 g/mol
LogP2.12
Rot. Bonds3

About 4-methylbenzenesulfonic acid;trimethyl(prop-2-enyl)azanium

4-methylbenzenesulfonic acid;trimethyl(prop-2-enyl)azanium (PubChem CID 6713455) has the molecular formula C13H22NO3S+ and a molecular weight of 272.39 g/mol. Its IUPAC name is 4-methylbenzenesulfonic acid;trimethyl(prop-2-enyl)azanium.

Molecular Properties

Compound Name4-methylbenzenesulfonic acid;trimethyl(prop-2-enyl)azanium
PubChem CID6713455
Molecular FormulaC13H22NO3S+
Molecular Weight272.39 g/mol
Exact Mass272.13
IUPAC Name4-methylbenzenesulfonic acid;trimethyl(prop-2-enyl)azanium
SMILESC=CC[N+](C)(C)C.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C7H8O3S.C6H14N/c1-6-2-4-7(5-3-6)11(8,9)10;1-5-6-7(2,3)4/h2-5H,1H3,(H,8,9,10);5H,1,6H2,2-4H3/q;+1
InChIKeyUIOGHEKXNBIEIQ-UHFFFAOYSA-N
XLogP2.12
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

ethene;bis(4-methylbenzenesulfonic acid)
CID 175141625
4-methylbenzenesulfonic acid
CID 157221593
4-methylbenzenesulfonic acid;(2R)-pent-4-en-2-ol
CID 71381106
bis(4-methylbenzenesulfonic acid);prop-2-enylhydrazine
CID 134983822
4-methylbenzenesulfonic acid;hydrobromide
CID 87724042
λ2-stannane;4-methylbenzenesulfonic acid
CID 173313269
CID 6371597
CID 6371597
dichloromethane;4-methylbenzenesulfonic acid
CID 158574203
azane;4-methylbenzenesulfonic acid;hydrate
CID 87973171
methanol;4-methylbenzenesulfonic acid;nickel
CID 162157785
benzene;4-methylbenzenesulfonic acid
CID 22637252
sulfuric acid;trimethyl(prop-2-enyl)azanium;chloride
CID 175609144

Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenesulfonic acid;trimethyl(prop-2-enyl)azanium?
The IUPAC name of 4-methylbenzenesulfonic acid;trimethyl(prop-2-enyl)azanium (CID 6713455) is 4-methylbenzenesulfonic acid;trimethyl(prop-2-enyl)azanium.
What is the SMILES notation for 4-methylbenzenesulfonic acid;trimethyl(prop-2-enyl)azanium?
The canonical SMILES for 4-methylbenzenesulfonic acid;trimethyl(prop-2-enyl)azanium is C=CC[N+](C)(C)C.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-methylbenzenesulfonic acid;trimethyl(prop-2-enyl)azanium?
The InChIKey is UIOGHEKXNBIEIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O3S.C6H14N/c1-6-2-4-7(5-3-6)11(8,9)10;1-5-6-7(2,3)4/h2-5H,1H3,(H,8,9,10);5H,1,6H2,2-4H3/q;+1.
What are the key properties of 4-methylbenzenesulfonic acid;trimethyl(prop-2-enyl)azanium?
4-methylbenzenesulfonic acid;trimethyl(prop-2-enyl)azanium has a molecular weight of 272.39 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonic acid;trimethyl(prop-2-enyl)azanium is sourced from PubChem (CID 6713455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).