dimethyl-[1-(4-methylphenyl)sulfonylsulfanylhexan-2-yl]-sulfoazanium

C15H26NO5S3+ — CID 15104238

IUPACdimethyl-[1-(4-methylphenyl)sulfonylsulfanylhexan-2-yl]-sulfoazanium
SMILESCCCCC(CSS(=O)(=O)c1ccc(C)cc1)[N+](C)(C)S(=O)(=O)O
InChIInChI=1S/C15H25NO5S3/c1-5-6-7-14(16(3,4)24(19,20)21)12-22-23(17,18)15-10-8-13(2)9-11-15/h8-11,14H,5-7,12H2,1-4H3/p+1
InChIKeyNYAGICAFKRCPOT-UHFFFAOYSA-O
MW396.58 g/mol
LogP2.85
Rot. Bonds9

About dimethyl-[1-(4-methylphenyl)sulfonylsulfanylhexan-2-yl]-sulfoazanium

dimethyl-[1-(4-methylphenyl)sulfonylsulfanylhexan-2-yl]-sulfoazanium (PubChem CID 15104238) has the molecular formula C15H26NO5S3+ and a molecular weight of 396.58 g/mol. Its IUPAC name is dimethyl-[1-(4-methylphenyl)sulfonylsulfanylhexan-2-yl]-sulfoazanium.

Molecular Properties

Compound Namedimethyl-[1-(4-methylphenyl)sulfonylsulfanylhexan-2-yl]-sulfoazanium
PubChem CID15104238
Molecular FormulaC15H26NO5S3+
Molecular Weight396.58 g/mol
Exact Mass396.10
IUPAC Namedimethyl-[1-(4-methylphenyl)sulfonylsulfanylhexan-2-yl]-sulfoazanium
SMILESCCCCC(CSS(=O)(=O)c1ccc(C)cc1)[N+](C)(C)S(=O)(=O)O
InChIInChI=1S/C15H25NO5S3/c1-5-6-7-14(16(3,4)24(19,20)21)12-22-23(17,18)15-10-8-13(2)9-11-15/h8-11,14H,5-7,12H2,1-4H3/p+1
InChIKeyNYAGICAFKRCPOT-UHFFFAOYSA-O
XLogP2.85
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.58
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze dimethyl-[1-(4-methylphenyl)sulfonylsulfanylhexan-2-yl]-sulfoazanium 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

1-heptylsulfanylsulfonyl-4-methylbenzene
CID 11335169
N-(1-aminohexan-2-yl)-4-methylbenzenesulfonamide;hydrochloride
CID 119992961
1-methyl-4-[(2S)-tetradecan-2-yl]sulfanylsulfonylbenzene
CID 97299569
(2S)-2-acetamido-3-(4-methylphenyl)sulfonylsulfanylpropanoic acid
CID 97035135
N-[(2R)-2-hydroxyhexyl]-4-methylbenzenesulfonamide
CID 135005405
1-[(2R)-heptan-2-yl]sulfonyl-4-methylbenzene
CID 132821411
4-methylbenzenesulfonic acid;tris-decyl(methyl)azanium
CID 87344110
azane;hexadecyl(trimethyl)azanium;4-methylbenzenesulfonic acid
CID 174462919
heptan-2-ol;4-methylbenzenesulfonic acid
CID 71366776
CID 173074049
CID 173074049
1-methyl-4-[(E)-4-(4-methylphenyl)sulfonylsulfanylbut-2-enyl]sulfanylsulfonylbenzene
CID 5351357
2-[(4-methylphenyl)sulfonylamino]hexyl thiocyanate
CID 86074061

Frequently Asked Questions

What is the IUPAC name of dimethyl-[1-(4-methylphenyl)sulfonylsulfanylhexan-2-yl]-sulfoazanium?
The IUPAC name of dimethyl-[1-(4-methylphenyl)sulfonylsulfanylhexan-2-yl]-sulfoazanium (CID 15104238) is dimethyl-[1-(4-methylphenyl)sulfonylsulfanylhexan-2-yl]-sulfoazanium.
What is the SMILES notation for dimethyl-[1-(4-methylphenyl)sulfonylsulfanylhexan-2-yl]-sulfoazanium?
The canonical SMILES for dimethyl-[1-(4-methylphenyl)sulfonylsulfanylhexan-2-yl]-sulfoazanium is CCCCC(CSS(=O)(=O)c1ccc(C)cc1)[N+](C)(C)S(=O)(=O)O.
What is the InChIKey of dimethyl-[1-(4-methylphenyl)sulfonylsulfanylhexan-2-yl]-sulfoazanium?
The InChIKey is NYAGICAFKRCPOT-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H25NO5S3/c1-5-6-7-14(16(3,4)24(19,20)21)12-22-23(17,18)15-10-8-13(2)9-11-15/h8-11,14H,5-7,12H2,1-4H3/p+1.
What are the key properties of dimethyl-[1-(4-methylphenyl)sulfonylsulfanylhexan-2-yl]-sulfoazanium?
dimethyl-[1-(4-methylphenyl)sulfonylsulfanylhexan-2-yl]-sulfoazanium has a molecular weight of 396.58 g/mol, XLogP of 2.85, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[1-(4-methylphenyl)sulfonylsulfanylhexan-2-yl]-sulfoazanium is sourced from PubChem (CID 15104238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).