1-(2-butylsulfanylethylsulfonyl)-4-[2-(hydroxy-oxido-oxo-sulfonato-λ6-sulfanyl)ethyl]benzene

C14H22O8S4-2 — CID 20714821

IUPAC1-(2-butylsulfanylethylsulfonyl)-4-[2-(hydroxy-oxido-oxo-sulfonato-λ6-sulfanyl)ethyl]benzene
SMILESCCCCSCCS(=O)(=O)c1ccc(CCS(=O)([O-])(O)S(=O)(=O)[O-])cc1
InChIInChI=1S/C14H24O8S4/c1-2-3-9-23-10-11-24(15,16)14-6-4-13(5-7-14)8-12-26(20,21,22)25(17,18)19/h4-7H,2-3,8-12H2,1H3,(H,17,18,19)(H2,20,21,22)/p-2
InChIKeyGCOGTJVZCKRTJB-UHFFFAOYSA-L
MW446.59 g/mol
LogP1.42
Rot. Bonds11

About 1-(2-butylsulfanylethylsulfonyl)-4-[2-(hydroxy-oxido-oxo-sulfonato-λ6-sulfanyl)ethyl]benzene

1-(2-butylsulfanylethylsulfonyl)-4-[2-(hydroxy-oxido-oxo-sulfonato-λ6-sulfanyl)ethyl]benzene (PubChem CID 20714821) has the molecular formula C14H22O8S4-2 and a molecular weight of 446.59 g/mol. Its IUPAC name is 1-(2-butylsulfanylethylsulfonyl)-4-[2-(hydroxy-oxido-oxo-sulfonato-λ6-sulfanyl)ethyl]benzene.

Molecular Properties

Compound Name1-(2-butylsulfanylethylsulfonyl)-4-[2-(hydroxy-oxido-oxo-sulfonato-λ6-sulfanyl)ethyl]benzene
PubChem CID20714821
Molecular FormulaC14H22O8S4-2
Molecular Weight446.59 g/mol
Exact Mass446.02
IUPAC Name1-(2-butylsulfanylethylsulfonyl)-4-[2-(hydroxy-oxido-oxo-sulfonato-λ6-sulfanyl)ethyl]benzene
SMILESCCCCSCCS(=O)(=O)c1ccc(CCS(=O)([O-])(O)S(=O)(=O)[O-])cc1
InChIInChI=1S/C14H24O8S4/c1-2-3-9-23-10-11-24(15,16)14-6-4-13(5-7-14)8-12-26(20,21,22)25(17,18)19/h4-7H,2-3,8-12H2,1H3,(H,17,18,19)(H2,20,21,22)/p-2
InChIKeyGCOGTJVZCKRTJB-UHFFFAOYSA-L
XLogP1.42
TPSA151.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.59
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[4-(2-pentylsulfanylethylsulfonyl)phenyl]methanamine
CID 107752221
1-dodecyl-4-tetradecylsulfonylbenzene
CID 173458099
N'-hydroxy-4-(2-pentylsulfanylethylsulfonyl)benzenecarboximidamide
CID 107749850
potassium 4-pentylbenzenesulfonate
CID 23687480
4-nonylbenzenesulfonate
CID 15764481
4-icosylbenzenesulfonate
CID 59513322
1-(3-chloropropylsulfonyl)-4-propylbenzene
CID 93189173
1-pentylsulfonyl-4-(4-pentylsulfonylphenyl)benzene
CID 160503976
barium(2+);bis(4-tetracontylbenzenesulfonate)
CID 101306566
1-ethyl-4-octylsulfonylbenzene
CID 123657292
azanium 4-tridecylbenzenesulfonate
CID 22833410
calcium bis(4-nonatriacontylbenzenesulfonate)
CID 101306547

Frequently Asked Questions

What is the IUPAC name of 1-(2-butylsulfanylethylsulfonyl)-4-[2-(hydroxy-oxido-oxo-sulfonato-λ6-sulfanyl)ethyl]benzene?
The IUPAC name of 1-(2-butylsulfanylethylsulfonyl)-4-[2-(hydroxy-oxido-oxo-sulfonato-λ6-sulfanyl)ethyl]benzene (CID 20714821) is 1-(2-butylsulfanylethylsulfonyl)-4-[2-(hydroxy-oxido-oxo-sulfonato-λ6-sulfanyl)ethyl]benzene.
What is the SMILES notation for 1-(2-butylsulfanylethylsulfonyl)-4-[2-(hydroxy-oxido-oxo-sulfonato-λ6-sulfanyl)ethyl]benzene?
The canonical SMILES for 1-(2-butylsulfanylethylsulfonyl)-4-[2-(hydroxy-oxido-oxo-sulfonato-λ6-sulfanyl)ethyl]benzene is CCCCSCCS(=O)(=O)c1ccc(CCS(=O)([O-])(O)S(=O)(=O)[O-])cc1.
What is the InChIKey of 1-(2-butylsulfanylethylsulfonyl)-4-[2-(hydroxy-oxido-oxo-sulfonato-λ6-sulfanyl)ethyl]benzene?
The InChIKey is GCOGTJVZCKRTJB-UHFFFAOYSA-L. The full InChI is InChI=1S/C14H24O8S4/c1-2-3-9-23-10-11-24(15,16)14-6-4-13(5-7-14)8-12-26(20,21,22)25(17,18)19/h4-7H,2-3,8-12H2,1H3,(H,17,18,19)(H2,20,21,22)/p-2.
What are the key properties of 1-(2-butylsulfanylethylsulfonyl)-4-[2-(hydroxy-oxido-oxo-sulfonato-λ6-sulfanyl)ethyl]benzene?
1-(2-butylsulfanylethylsulfonyl)-4-[2-(hydroxy-oxido-oxo-sulfonato-λ6-sulfanyl)ethyl]benzene has a molecular weight of 446.59 g/mol, XLogP of 1.42, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-butylsulfanylethylsulfonyl)-4-[2-(hydroxy-oxido-oxo-sulfonato-λ6-sulfanyl)ethyl]benzene is sourced from PubChem (CID 20714821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).