butane-1-sulfonate;dodecane-1-sulfonate;ethanesulfonate;hexadecane-1-sulfonate;hexane-1-sulfonate;octane-1-sulfonate;hexakis(triphenylsulfanium)

C156H192O18S12 — CID 159975545

IUPACbutane-1-sulfonate;dodecane-1-sulfonate;ethanesulfonate;hexadecane-1-sulfonate;hexane-1-sulfonate;octane-1-sulfonate;hexakis(triphenylsulfanium)
SMILESCCCCCCCCCCCCCCCCS(=O)(=O)[O-].CCCCCCCCCCCCS(=O)(=O)[O-].CCCCCCCCS(=O)(=O)[O-].CCCCCCS(=O)(=O)[O-].CCCCS(=O)(=O)[O-].CCS(=O)(=O)[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/6C18H15S.C16H34O3S.C12H26O3S.C8H18O3S.C6H14O3S.C4H10O3S.C2H6O3S/c6*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(17,18)19;1-2-3-4-5-6-7-8-9-10-11-12-16(13,14)15;1-2-3-4-5-6-7-8-12(9,10)11;1-2-3-4-5-6-10(7,8)9;1-2-3-4-8(5,6)7;1-2-6(3,4)5/h6*1-15H;2-16H2,1H3,(H,17,18,19);2-12H2,1H3,(H,13,14,15);2-8H2,1H3,(H,9,10,11);2-6H2,1H3,(H,7,8,9);2-4H2,1H3,(H,5,6,7);2H2,1H3,(H,3,4,5)/q6*+1;;;;;;/p-6
InChIKeyOFCKUUGEWGIMFP-UHFFFAOYSA-H
MW2740.04 g/mol
LogP40.04
Rot. Bonds60

About butane-1-sulfonate;dodecane-1-sulfonate;ethanesulfonate;hexadecane-1-sulfonate;hexane-1-sulfonate;octane-1-sulfonate;hexakis(triphenylsulfanium)

butane-1-sulfonate;dodecane-1-sulfonate;ethanesulfonate;hexadecane-1-sulfonate;hexane-1-sulfonate;octane-1-sulfonate;hexakis(triphenylsulfanium) (PubChem CID 159975545) has the molecular formula C156H192O18S12 and a molecular weight of 2740.04 g/mol. Its IUPAC name is butane-1-sulfonate;dodecane-1-sulfonate;ethanesulfonate;hexadecane-1-sulfonate;hexane-1-sulfonate;octane-1-sulfonate;hexakis(triphenylsulfanium).

Molecular Properties

Compound Namebutane-1-sulfonate;dodecane-1-sulfonate;ethanesulfonate;hexadecane-1-sulfonate;hexane-1-sulfonate;octane-1-sulfonate;hexakis(triphenylsulfanium)
PubChem CID159975545
Molecular FormulaC156H192O18S12
Molecular Weight2740.04 g/mol
Exact Mass2737.08
IUPAC Namebutane-1-sulfonate;dodecane-1-sulfonate;ethanesulfonate;hexadecane-1-sulfonate;hexane-1-sulfonate;octane-1-sulfonate;hexakis(triphenylsulfanium)
SMILESCCCCCCCCCCCCCCCCS(=O)(=O)[O-].CCCCCCCCCCCCS(=O)(=O)[O-].CCCCCCCCS(=O)(=O)[O-].CCCCCCS(=O)(=O)[O-].CCCCS(=O)(=O)[O-].CCS(=O)(=O)[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/6C18H15S.C16H34O3S.C12H26O3S.C8H18O3S.C6H14O3S.C4H10O3S.C2H6O3S/c6*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(17,18)19;1-2-3-4-5-6-7-8-9-10-11-12-16(13,14)15;1-2-3-4-5-6-7-8-12(9,10)11;1-2-3-4-5-6-10(7,8)9;1-2-3-4-8(5,6)7;1-2-6(3,4)5/h6*1-15H;2-16H2,1H3,(H,17,18,19);2-12H2,1H3,(H,13,14,15);2-8H2,1H3,(H,9,10,11);2-6H2,1H3,(H,7,8,9);2-4H2,1H3,(H,5,6,7);2H2,1H3,(H,3,4,5)/q6*+1;;;;;;/p-6
InChIKeyOFCKUUGEWGIMFP-UHFFFAOYSA-H
XLogP40.04
TPSA343.20 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds60
Heavy Atoms186
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002740.04
LogP ≤ 540.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'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'}

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Related Compounds

[2-(2-diphenylsulfoniophenyl)sulfanylphenyl]-diphenylsulfanium;bis(octane-1-sulfonate)
CID 158518554
sodium;benzene;dodecane-1-sulfonate
CID 87709853
6-phenyldodecane-1-sulfonate
CID 100958077
hexane-1-sulfonate;pyridin-1-ium
CID 122481615
decane-1-sulfonate;pyridin-1-ium
CID 122481242
CID 21277428
CID 21277428
lithium hexane-1-sulfonate
CID 87141758
cesium hexane-1-sulfonate
CID 141317548
silver pentadecane-1-sulfonate
CID 102573896
silver decane-1-sulfonate
CID 18615614
aluminum tris(octadecane-1-sulfonate)
CID 158491370
tris(heptane-1-sulfonate);lanthanum(3+)
CID 163364171

Frequently Asked Questions

What is the IUPAC name of butane-1-sulfonate;dodecane-1-sulfonate;ethanesulfonate;hexadecane-1-sulfonate;hexane-1-sulfonate;octane-1-sulfonate;hexakis(triphenylsulfanium)?
The IUPAC name of butane-1-sulfonate;dodecane-1-sulfonate;ethanesulfonate;hexadecane-1-sulfonate;hexane-1-sulfonate;octane-1-sulfonate;hexakis(triphenylsulfanium) (CID 159975545) is butane-1-sulfonate;dodecane-1-sulfonate;ethanesulfonate;hexadecane-1-sulfonate;hexane-1-sulfonate;octane-1-sulfonate;hexakis(triphenylsulfanium).
What is the SMILES notation for butane-1-sulfonate;dodecane-1-sulfonate;ethanesulfonate;hexadecane-1-sulfonate;hexane-1-sulfonate;octane-1-sulfonate;hexakis(triphenylsulfanium)?
The canonical SMILES for butane-1-sulfonate;dodecane-1-sulfonate;ethanesulfonate;hexadecane-1-sulfonate;hexane-1-sulfonate;octane-1-sulfonate;hexakis(triphenylsulfanium) is CCCCCCCCCCCCCCCCS(=O)(=O)[O-].CCCCCCCCCCCCS(=O)(=O)[O-].CCCCCCCCS(=O)(=O)[O-].CCCCCCS(=O)(=O)[O-].CCCCS(=O)(=O)[O-].CCS(=O)(=O)[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of butane-1-sulfonate;dodecane-1-sulfonate;ethanesulfonate;hexadecane-1-sulfonate;hexane-1-sulfonate;octane-1-sulfonate;hexakis(triphenylsulfanium)?
The InChIKey is OFCKUUGEWGIMFP-UHFFFAOYSA-H. The full InChI is InChI=1S/6C18H15S.C16H34O3S.C12H26O3S.C8H18O3S.C6H14O3S.C4H10O3S.C2H6O3S/c6*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(17,18)19;1-2-3-4-5-6-7-8-9-10-11-12-16(13,14)15;1-2-3-4-5-6-7-8-12(9,10)11;1-2-3-4-5-6-10(7,8)9;1-2-3-4-8(5,6)7;1-2-6(3,4)5/h6*1-15H;2-16H2,1H3,(H,17,18,19);2-12H2,1H3,(H,13,14,15);2-8H2,1H3,(H,9,10,11);2-6H2,1H3,(H,7,8,9);2-4H2,1H3,(H,5,6,7);2H2,1H3,(H,3,4,5)/q6*+1;;;;;;/p-6.
What are the key properties of butane-1-sulfonate;dodecane-1-sulfonate;ethanesulfonate;hexadecane-1-sulfonate;hexane-1-sulfonate;octane-1-sulfonate;hexakis(triphenylsulfanium)?
butane-1-sulfonate;dodecane-1-sulfonate;ethanesulfonate;hexadecane-1-sulfonate;hexane-1-sulfonate;octane-1-sulfonate;hexakis(triphenylsulfanium) has a molecular weight of 2740.04 g/mol, XLogP of 40.04, 60 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for butane-1-sulfonate;dodecane-1-sulfonate;ethanesulfonate;hexadecane-1-sulfonate;hexane-1-sulfonate;octane-1-sulfonate;hexakis(triphenylsulfanium) is sourced from PubChem (CID 159975545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).