butane-1-sulfonic acid;trimethyl(phenyl)azanium

C13H24NO3S+ — CID 174383117

IUPACbutane-1-sulfonic acid;trimethyl(phenyl)azanium
SMILESCCCCS(=O)(=O)O.C[N+](C)(C)c1ccccc1
InChIInChI=1S/C9H14N.C4H10O3S/c1-10(2,3)9-7-5-4-6-8-9;1-2-3-4-8(5,6)7/h4-8H,1-3H3;2-4H2,1H3,(H,5,6,7)/q+1;
InChIKeyQQOJVGASAJZEQX-UHFFFAOYSA-N
MW274.41 g/mol
LogP2.56
Rot. Bonds4

About butane-1-sulfonic acid;trimethyl(phenyl)azanium

butane-1-sulfonic acid;trimethyl(phenyl)azanium (PubChem CID 174383117) has the molecular formula C13H24NO3S+ and a molecular weight of 274.41 g/mol. Its IUPAC name is butane-1-sulfonic acid;trimethyl(phenyl)azanium.

Molecular Properties

Compound Namebutane-1-sulfonic acid;trimethyl(phenyl)azanium
PubChem CID174383117
Molecular FormulaC13H24NO3S+
Molecular Weight274.41 g/mol
Exact Mass274.15
IUPAC Namebutane-1-sulfonic acid;trimethyl(phenyl)azanium
SMILESCCCCS(=O)(=O)O.C[N+](C)(C)c1ccccc1
InChIInChI=1S/C9H14N.C4H10O3S/c1-10(2,3)9-7-5-4-6-8-9;1-2-3-4-8(5,6)7/h4-8H,1-3H3;2-4H2,1H3,(H,5,6,7)/q+1;
InChIKeyQQOJVGASAJZEQX-UHFFFAOYSA-N
XLogP2.56
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.41
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze butane-1-sulfonic acid;trimethyl(phenyl)azanium with MolForge

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

Launch Full Analysis

Related Compounds

butane-1-sulfonic acid;sulfane
CID 174687882
sodium;butane-1-sulfonic acid;diphenylphosphane;hydride
CID 174249824
CID 172853428
CID 172853428
dodecan-1-ol;trimethyl(phenyl)azanium;chloride
CID 158872413
decane-1-sulfonic acid;1,2-diphenylhydrazine
CID 161360393
acetic acid;butane-1-sulfonic acid
CID 87107908
sodium;butane-1-sulfonic acid;hydroxide
CID 175272255
CID 172750944
CID 172750944
propanoate;trimethyl(phenyl)azanium
CID 70571170
methoxymethane;nitrobenzene;pentane-1-sulfonic acid
CID 174527051
hexadecyl(trimethyl)azanium;trimethyl(phenyl)azanium;dibromide
CID 159457087
dodecane-1-sulfonic acid;2-hydroxy-1,2-diphenylethanone
CID 157232033

Frequently Asked Questions

What is the IUPAC name of butane-1-sulfonic acid;trimethyl(phenyl)azanium?
The IUPAC name of butane-1-sulfonic acid;trimethyl(phenyl)azanium (CID 174383117) is butane-1-sulfonic acid;trimethyl(phenyl)azanium.
What is the SMILES notation for butane-1-sulfonic acid;trimethyl(phenyl)azanium?
The canonical SMILES for butane-1-sulfonic acid;trimethyl(phenyl)azanium is CCCCS(=O)(=O)O.C[N+](C)(C)c1ccccc1.
What is the InChIKey of butane-1-sulfonic acid;trimethyl(phenyl)azanium?
The InChIKey is QQOJVGASAJZEQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N.C4H10O3S/c1-10(2,3)9-7-5-4-6-8-9;1-2-3-4-8(5,6)7/h4-8H,1-3H3;2-4H2,1H3,(H,5,6,7)/q+1;.
What are the key properties of butane-1-sulfonic acid;trimethyl(phenyl)azanium?
butane-1-sulfonic acid;trimethyl(phenyl)azanium has a molecular weight of 274.41 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butane-1-sulfonic acid;trimethyl(phenyl)azanium is sourced from PubChem (CID 174383117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).