1-(4-hexylphenyl)-1-benzothiophen-1-ium;1-(4-methylphenyl)-1-benzothiophen-1-ium;bis(2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate)

C59H66O14S4 — CID 159795652

IUPAC1-(4-hexylphenyl)-1-benzothiophen-1-ium;1-(4-methylphenyl)-1-benzothiophen-1-ium;bis(2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate)
SMILESCCCCCCc1ccc(-[s+]2ccc3ccccc32)cc1.Cc1ccc(-[s+]2ccc3ccccc32)cc1.O=C(CS(=O)(=O)[O-])OC1C2CC3CC(C2)C(=O)OC1C3.O=C(CS(=O)(=O)[O-])OC1C2CC3CC(C2)C(=O)OC1C3
InChIInChI=1S/C20H23S.C15H13S.2C12H16O7S/c1-2-3-4-5-8-17-11-13-19(14-12-17)21-16-15-18-9-6-7-10-20(18)21;1-12-6-8-14(9-7-12)16-11-10-13-4-2-3-5-15(13)16;2*13-10(5-20(15,16)17)19-11-7-1-6-2-8(4-7)12(14)18-9(11)3-6/h6-7,9-16H,2-5,8H2,1H3;2-11H,1H3;2*6-9,11H,1-5H2,(H,15,16,17)/q2*+1;;/p-2
InChIKeyNJDGCWGERMTZIN-UHFFFAOYSA-L
MW1127.43 g/mol
LogP11.20
Rot. Bonds13

About 1-(4-hexylphenyl)-1-benzothiophen-1-ium;1-(4-methylphenyl)-1-benzothiophen-1-ium;bis(2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate)

1-(4-hexylphenyl)-1-benzothiophen-1-ium;1-(4-methylphenyl)-1-benzothiophen-1-ium;bis(2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate) (PubChem CID 159795652) has the molecular formula C59H66O14S4 and a molecular weight of 1127.43 g/mol. Its IUPAC name is 1-(4-hexylphenyl)-1-benzothiophen-1-ium;1-(4-methylphenyl)-1-benzothiophen-1-ium;bis(2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate).

Molecular Properties

Compound Name1-(4-hexylphenyl)-1-benzothiophen-1-ium;1-(4-methylphenyl)-1-benzothiophen-1-ium;bis(2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate)
PubChem CID159795652
Molecular FormulaC59H66O14S4
Molecular Weight1127.43 g/mol
Exact Mass1126.33
IUPAC Name1-(4-hexylphenyl)-1-benzothiophen-1-ium;1-(4-methylphenyl)-1-benzothiophen-1-ium;bis(2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate)
SMILESCCCCCCc1ccc(-[s+]2ccc3ccccc32)cc1.Cc1ccc(-[s+]2ccc3ccccc32)cc1.O=C(CS(=O)(=O)[O-])OC1C2CC3CC(C2)C(=O)OC1C3.O=C(CS(=O)(=O)[O-])OC1C2CC3CC(C2)C(=O)OC1C3
InChIInChI=1S/C20H23S.C15H13S.2C12H16O7S/c1-2-3-4-5-8-17-11-13-19(14-12-17)21-16-15-18-9-6-7-10-20(18)21;1-12-6-8-14(9-7-12)16-11-10-13-4-2-3-5-15(13)16;2*13-10(5-20(15,16)17)19-11-7-1-6-2-8(4-7)12(14)18-9(11)3-6/h6-7,9-16H,2-5,8H2,1H3;2-11H,1H3;2*6-9,11H,1-5H2,(H,15,16,17)/q2*+1;;/p-2
InChIKeyNJDGCWGERMTZIN-UHFFFAOYSA-L
XLogP11.20
TPSA219.60 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001127.43
LogP ≤ 511.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 1-(4-hexylphenyl)-1-benzothiophen-1-ium;1-(4-methylphenyl)-1-benzothiophen-1-ium;bis(2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate) with MolForge

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Related Compounds

2-[2-(Adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;4-(adamantane-1-carbonyloxy)-2-fluorobutane-1-sulfonate;1-(4-tert-butylphenyl)-1-benzothiophen-1-ium;1-(4-dodecylphenyl)-1-benzothiophen-1-ium;2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate
CID 157724116
2-[2-(Adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;4-(adamantane-1-carbonyloxy)-2-fluorobutane-1-sulfonate;bis(1-(4-dodecylphenyl)-1-benzothiophen-1-ium)
CID 158915281
Sodium;bis(diphenyl(trifluoromethyl)sulfanium);bis(2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate);bromide
CID 159241247
1,1,2,2-Tetrafluoro-5-oxo-5-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]pentane-1-sulfonic acid;triphenylsulfanium
CID 160292823
Bis(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);2,2-difluoro-3-oxo-3-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]propaneperoxoate;1-(4-hexylphenyl)-1-benzothiophen-1-ium;1-(4-methylphenyl)-1-benzothiophen-1-ium;(4-methylphenyl)-diphenylsulfanium;bis(2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate);1-phenyl-1-benzothiophen-1-ium;triphenylsulfanium
CID 160840419
Sodium;bis(1-(4-tert-butylphenyl)thian-1-ium);bis(2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate);bromide
CID 157056854
Sodium;bis(2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate);bis(tris(4-tert-butylphenyl)sulfanium);bromide
CID 157059667
Sodium;bis(1-(4-tert-butylphenyl)-1-benzothiophen-1-ium);bis(2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate);bromide
CID 157076581
Adamantane-1-carboxylate;2-(2-adamantyloxy)-2-oxoethanesulfonate;bis(1-(4-dodecylphenyl)-1-benzothiophen-1-ium)
CID 157282034
Sodium;bis(naphthalen-1-yl(diphenyl)sulfanium);bis(2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate);bromide
CID 157318923
Sodium;bis(bis(4-tert-butylphenyl)-methylsulfanium);bis(2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate);bromide
CID 157525646
CID 157581797
CID 157581797

Frequently Asked Questions

What is the IUPAC name of 1-(4-hexylphenyl)-1-benzothiophen-1-ium;1-(4-methylphenyl)-1-benzothiophen-1-ium;bis(2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate)?
The IUPAC name of 1-(4-hexylphenyl)-1-benzothiophen-1-ium;1-(4-methylphenyl)-1-benzothiophen-1-ium;bis(2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate) (CID 159795652) is 1-(4-hexylphenyl)-1-benzothiophen-1-ium;1-(4-methylphenyl)-1-benzothiophen-1-ium;bis(2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate).
What is the SMILES notation for 1-(4-hexylphenyl)-1-benzothiophen-1-ium;1-(4-methylphenyl)-1-benzothiophen-1-ium;bis(2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate)?
The canonical SMILES for 1-(4-hexylphenyl)-1-benzothiophen-1-ium;1-(4-methylphenyl)-1-benzothiophen-1-ium;bis(2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate) is CCCCCCc1ccc(-[s+]2ccc3ccccc32)cc1.Cc1ccc(-[s+]2ccc3ccccc32)cc1.O=C(CS(=O)(=O)[O-])OC1C2CC3CC(C2)C(=O)OC1C3.O=C(CS(=O)(=O)[O-])OC1C2CC3CC(C2)C(=O)OC1C3.
What is the InChIKey of 1-(4-hexylphenyl)-1-benzothiophen-1-ium;1-(4-methylphenyl)-1-benzothiophen-1-ium;bis(2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate)?
The InChIKey is NJDGCWGERMTZIN-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H23S.C15H13S.2C12H16O7S/c1-2-3-4-5-8-17-11-13-19(14-12-17)21-16-15-18-9-6-7-10-20(18)21;1-12-6-8-14(9-7-12)16-11-10-13-4-2-3-5-15(13)16;2*13-10(5-20(15,16)17)19-11-7-1-6-2-8(4-7)12(14)18-9(11)3-6/h6-7,9-16H,2-5,8H2,1H3;2-11H,1H3;2*6-9,11H,1-5H2,(H,15,16,17)/q2*+1;;/p-2.
What are the key properties of 1-(4-hexylphenyl)-1-benzothiophen-1-ium;1-(4-methylphenyl)-1-benzothiophen-1-ium;bis(2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate)?
1-(4-hexylphenyl)-1-benzothiophen-1-ium;1-(4-methylphenyl)-1-benzothiophen-1-ium;bis(2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate) has a molecular weight of 1127.43 g/mol, XLogP of 11.20, 13 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hexylphenyl)-1-benzothiophen-1-ium;1-(4-methylphenyl)-1-benzothiophen-1-ium;bis(2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate) is sourced from PubChem (CID 159795652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).