benzenesulfonate;2-[5-[(3R)-dithiolan-3-yl]pentanoyloxy]ethyl-trimethylazanium

C19H31NO5S3 — CID 158465655

IUPACbenzenesulfonate;2-[5-[(3R)-dithiolan-3-yl]pentanoyloxy]ethyl-trimethylazanium
SMILESC[N+](C)(C)CCOC(=O)CCCC[C@@H]1CCSS1.O=S(=O)([O-])c1ccccc1
InChIInChI=1S/C13H26NO2S2.C6H6O3S/c1-14(2,3)9-10-16-13(15)7-5-4-6-12-8-11-17-18-12;7-10(8,9)6-4-2-1-3-5-6/h12H,4-11H2,1-3H3;1-5H,(H,7,8,9)/q+1;/p-1/t12-;/m1./s1
InChIKeyHFSIKZZTWMTDPM-UTONKHPSSA-M
MW449.66 g/mol
LogP3.54
Rot. Bonds9

About benzenesulfonate;2-[5-[(3R)-dithiolan-3-yl]pentanoyloxy]ethyl-trimethylazanium

benzenesulfonate;2-[5-[(3R)-dithiolan-3-yl]pentanoyloxy]ethyl-trimethylazanium (PubChem CID 158465655) has the molecular formula C19H31NO5S3 and a molecular weight of 449.66 g/mol. Its IUPAC name is benzenesulfonate;2-[5-[(3R)-dithiolan-3-yl]pentanoyloxy]ethyl-trimethylazanium.

Molecular Properties

Compound Namebenzenesulfonate;2-[5-[(3R)-dithiolan-3-yl]pentanoyloxy]ethyl-trimethylazanium
PubChem CID158465655
Molecular FormulaC19H31NO5S3
Molecular Weight449.66 g/mol
Exact Mass449.14
IUPAC Namebenzenesulfonate;2-[5-[(3R)-dithiolan-3-yl]pentanoyloxy]ethyl-trimethylazanium
SMILESC[N+](C)(C)CCOC(=O)CCCC[C@@H]1CCSS1.O=S(=O)([O-])c1ccccc1
InChIInChI=1S/C13H26NO2S2.C6H6O3S/c1-14(2,3)9-10-16-13(15)7-5-4-6-12-8-11-17-18-12;7-10(8,9)6-4-2-1-3-5-6/h12H,4-11H2,1-3H3;1-5H,(H,7,8,9)/q+1;/p-1/t12-;/m1./s1
InChIKeyHFSIKZZTWMTDPM-UTONKHPSSA-M
XLogP3.54
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.66
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

4-carboxy-2-hydroxyphenolate;2-[5-[(3R)-dithiolan-3-yl]pentanoyloxy]ethyl-trimethylazanium
CID 161079800
5-(dithiolan-3-yl)pentanoyloxymethyl-trimethylazanium
CID 166056741
3-nonyldithiolane;propyl hexanoate
CID 174853685
2-(dimethylamino)ethyl 5-(dithiolan-3-yl)pentanoate
CID 73195479
2-hydroxypropyl 5-(dithiolan-3-yl)pentanoate
CID 168800404
2-hexadecanoyloxyethyl(trimethyl)azanium;4-methylbenzenesulfonate
CID 110188153
4-O-tert-butyl 1-O-[2-[5-[(3R)-dithiolan-3-yl]pentanoyloxy]ethyl] butanedioate
CID 170157540
[2-oxo-2-(3-sulfamoylanilino)ethyl] 5-[(3R)-dithiolan-3-yl]pentanoate
CID 7963060
2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethyl 5-(dithiolan-3-yl)pentanoate
CID 101089258
5-(dithiolan-3-yl)pentanoyloxymethyl 5-oxohexanoate
CID 58307423
2-acetyloxyethyl 4-(dithiolan-3-yl)butanoate;ethane
CID 178087575
(2-carbamoylphenyl) 5-(dithiolan-3-yl)pentanoate
CID 59487804

Frequently Asked Questions

What is the IUPAC name of benzenesulfonate;2-[5-[(3R)-dithiolan-3-yl]pentanoyloxy]ethyl-trimethylazanium?
The IUPAC name of benzenesulfonate;2-[5-[(3R)-dithiolan-3-yl]pentanoyloxy]ethyl-trimethylazanium (CID 158465655) is benzenesulfonate;2-[5-[(3R)-dithiolan-3-yl]pentanoyloxy]ethyl-trimethylazanium.
What is the SMILES notation for benzenesulfonate;2-[5-[(3R)-dithiolan-3-yl]pentanoyloxy]ethyl-trimethylazanium?
The canonical SMILES for benzenesulfonate;2-[5-[(3R)-dithiolan-3-yl]pentanoyloxy]ethyl-trimethylazanium is C[N+](C)(C)CCOC(=O)CCCC[C@@H]1CCSS1.O=S(=O)([O-])c1ccccc1.
What is the InChIKey of benzenesulfonate;2-[5-[(3R)-dithiolan-3-yl]pentanoyloxy]ethyl-trimethylazanium?
The InChIKey is HFSIKZZTWMTDPM-UTONKHPSSA-M. The full InChI is InChI=1S/C13H26NO2S2.C6H6O3S/c1-14(2,3)9-10-16-13(15)7-5-4-6-12-8-11-17-18-12;7-10(8,9)6-4-2-1-3-5-6/h12H,4-11H2,1-3H3;1-5H,(H,7,8,9)/q+1;/p-1/t12-;/m1./s1.
What are the key properties of benzenesulfonate;2-[5-[(3R)-dithiolan-3-yl]pentanoyloxy]ethyl-trimethylazanium?
benzenesulfonate;2-[5-[(3R)-dithiolan-3-yl]pentanoyloxy]ethyl-trimethylazanium has a molecular weight of 449.66 g/mol, XLogP of 3.54, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzenesulfonate;2-[5-[(3R)-dithiolan-3-yl]pentanoyloxy]ethyl-trimethylazanium is sourced from PubChem (CID 158465655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).