butane-1-sulfonic acid;1,1,2,2,3,3-hexafluorobutane-1-sulfonic acid;methanesulfonic acid;tetrakis(1-(4-methoxyphenyl)sulfonyl-4-methylbenzene);1-phenylethanone

C74H86F6O25S8 — CID 158941865

IUPACbutane-1-sulfonic acid;1,1,2,2,3,3-hexafluorobutane-1-sulfonic acid;methanesulfonic acid;tetrakis(1-(4-methoxyphenyl)sulfonyl-4-methylbenzene);1-phenylethanone
SMILESCC(=O)c1ccccc1.CC(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O.CCCCS(=O)(=O)O.COc1ccc(S(=O)(=O)c2ccc(C)cc2)cc1.COc1ccc(S(=O)(=O)c2ccc(C)cc2)cc1.COc1ccc(S(=O)(=O)c2ccc(C)cc2)cc1.COc1ccc(S(=O)(=O)c2ccc(C)cc2)cc1.CS(=O)(=O)O.CS(=O)(=O)O
InChIInChI=1S/4C14H14O3S.C8H8O.C4H4F6O3S.C4H10O3S.2CH4O3S/c4*1-11-3-7-13(8-4-11)18(15,16)14-9-5-12(17-2)6-10-14;1-7(9)8-5-3-2-4-6-8;1-2(5,6)3(7,8)4(9,10)14(11,12)13;1-2-3-4-8(5,6)7;2*1-5(2,3)4/h4*3-10H,1-2H3;2-6H,1H3;1H3,(H,11,12,13);2-4H2,1H3,(H,5,6,7);2*1H3,(H,2,3,4)
InChIKeyHYJQGPKFDGKUGB-UHFFFAOYSA-N
MW1746.00 g/mol
LogP14.67
Rot. Bonds19

About butane-1-sulfonic acid;1,1,2,2,3,3-hexafluorobutane-1-sulfonic acid;methanesulfonic acid;tetrakis(1-(4-methoxyphenyl)sulfonyl-4-methylbenzene);1-phenylethanone

butane-1-sulfonic acid;1,1,2,2,3,3-hexafluorobutane-1-sulfonic acid;methanesulfonic acid;tetrakis(1-(4-methoxyphenyl)sulfonyl-4-methylbenzene);1-phenylethanone (PubChem CID 158941865) has the molecular formula C74H86F6O25S8 and a molecular weight of 1746.00 g/mol. Its IUPAC name is butane-1-sulfonic acid;1,1,2,2,3,3-hexafluorobutane-1-sulfonic acid;methanesulfonic acid;tetrakis(1-(4-methoxyphenyl)sulfonyl-4-methylbenzene);1-phenylethanone.

Molecular Properties

Compound Namebutane-1-sulfonic acid;1,1,2,2,3,3-hexafluorobutane-1-sulfonic acid;methanesulfonic acid;tetrakis(1-(4-methoxyphenyl)sulfonyl-4-methylbenzene);1-phenylethanone
PubChem CID158941865
Molecular FormulaC74H86F6O25S8
Molecular Weight1746.00 g/mol
Exact Mass1744.31
IUPAC Namebutane-1-sulfonic acid;1,1,2,2,3,3-hexafluorobutane-1-sulfonic acid;methanesulfonic acid;tetrakis(1-(4-methoxyphenyl)sulfonyl-4-methylbenzene);1-phenylethanone
SMILESCC(=O)c1ccccc1.CC(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O.CCCCS(=O)(=O)O.COc1ccc(S(=O)(=O)c2ccc(C)cc2)cc1.COc1ccc(S(=O)(=O)c2ccc(C)cc2)cc1.COc1ccc(S(=O)(=O)c2ccc(C)cc2)cc1.COc1ccc(S(=O)(=O)c2ccc(C)cc2)cc1.CS(=O)(=O)O.CS(=O)(=O)O
InChIInChI=1S/4C14H14O3S.C8H8O.C4H4F6O3S.C4H10O3S.2CH4O3S/c4*1-11-3-7-13(8-4-11)18(15,16)14-9-5-12(17-2)6-10-14;1-7(9)8-5-3-2-4-6-8;1-2(5,6)3(7,8)4(9,10)14(11,12)13;1-2-3-4-8(5,6)7;2*1-5(2,3)4/h4*3-10H,1-2H3;2-6H,1H3;1H3,(H,11,12,13);2-4H2,1H3,(H,5,6,7);2*1H3,(H,2,3,4)
InChIKeyHYJQGPKFDGKUGB-UHFFFAOYSA-N
XLogP14.67
TPSA408.03 Ų
H-Bond Donors4
H-Bond Acceptors21
Rotatable Bonds19
Heavy Atoms113
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001746.00
LogP ≤ 514.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze butane-1-sulfonic acid;1,1,2,2,3,3-hexafluorobutane-1-sulfonic acid;methanesulfonic acid;tetrakis(1-(4-methoxyphenyl)sulfonyl-4-methylbenzene);1-phenylethanone with MolForge

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Related Compounds

3-[(4-Methoxyphenyl)sulfonyl]-1,3-diphenylpropan-1-one
CID 3253529
2-(Benzenesulfonyl)-2-(4-methoxyphenyl)sulfanyl-1-phenylethanone
CID 163366181
[4-(2-Benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]sulfanium
CID 58537838
3-[4-[5-[4-[4-[4-[1,1,1,3,3,3-Hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]phenyl]sulfanylpropane-1-sulfonic acid
CID 58693264
5-[1,1,1,3,3,3-Hexafluoro-2-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]-3-(trioxidanylsulfanyl)phenyl]propan-2-yl]-2-sulfophenoxy]benzoyl]phenoxy]-3-(trioxidanylsulfanyl)phenyl]propan-2-yl]-2-methoxybenzenesulfonic acid
CID 58922238
4-[[4-[4-(4-Fluorobenzoyl)phenoxy]phenyl]-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenoxy]phenyl]-(4-sulfophenyl)methyl]benzenesulfonic acid
CID 59648950
[4-(4-Benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]sulfanium
CID 59797403
[5-(4-Acetylphenyl)sulfanylthiophen-2-yl]-bis(4-methoxyphenyl)sulfanium;trifluoromethanesulfonate
CID 87435693
[5-(4-Acetylphenyl)sulfanylthiophen-2-yl]-bis(4-methoxyphenyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 87436028
[[5-(4-Acetylphenyl)sulfanylthiophen-2-yl]-bis(4-methoxyphenyl)-lambda4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 87436031
Bis(4-methoxyphenyl)-(4-methylbenzoyl)sulfanium;4-(trifluoromethyl)benzenesulfonate
CID 88041062
Bis(4-methoxyphenyl)-(4-methylbenzoyl)sulfanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
CID 88041092

Frequently Asked Questions

What is the IUPAC name of butane-1-sulfonic acid;1,1,2,2,3,3-hexafluorobutane-1-sulfonic acid;methanesulfonic acid;tetrakis(1-(4-methoxyphenyl)sulfonyl-4-methylbenzene);1-phenylethanone?
The IUPAC name of butane-1-sulfonic acid;1,1,2,2,3,3-hexafluorobutane-1-sulfonic acid;methanesulfonic acid;tetrakis(1-(4-methoxyphenyl)sulfonyl-4-methylbenzene);1-phenylethanone (CID 158941865) is butane-1-sulfonic acid;1,1,2,2,3,3-hexafluorobutane-1-sulfonic acid;methanesulfonic acid;tetrakis(1-(4-methoxyphenyl)sulfonyl-4-methylbenzene);1-phenylethanone.
What is the SMILES notation for butane-1-sulfonic acid;1,1,2,2,3,3-hexafluorobutane-1-sulfonic acid;methanesulfonic acid;tetrakis(1-(4-methoxyphenyl)sulfonyl-4-methylbenzene);1-phenylethanone?
The canonical SMILES for butane-1-sulfonic acid;1,1,2,2,3,3-hexafluorobutane-1-sulfonic acid;methanesulfonic acid;tetrakis(1-(4-methoxyphenyl)sulfonyl-4-methylbenzene);1-phenylethanone is CC(=O)c1ccccc1.CC(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O.CCCCS(=O)(=O)O.COc1ccc(S(=O)(=O)c2ccc(C)cc2)cc1.COc1ccc(S(=O)(=O)c2ccc(C)cc2)cc1.COc1ccc(S(=O)(=O)c2ccc(C)cc2)cc1.COc1ccc(S(=O)(=O)c2ccc(C)cc2)cc1.CS(=O)(=O)O.CS(=O)(=O)O.
What is the InChIKey of butane-1-sulfonic acid;1,1,2,2,3,3-hexafluorobutane-1-sulfonic acid;methanesulfonic acid;tetrakis(1-(4-methoxyphenyl)sulfonyl-4-methylbenzene);1-phenylethanone?
The InChIKey is HYJQGPKFDGKUGB-UHFFFAOYSA-N. The full InChI is InChI=1S/4C14H14O3S.C8H8O.C4H4F6O3S.C4H10O3S.2CH4O3S/c4*1-11-3-7-13(8-4-11)18(15,16)14-9-5-12(17-2)6-10-14;1-7(9)8-5-3-2-4-6-8;1-2(5,6)3(7,8)4(9,10)14(11,12)13;1-2-3-4-8(5,6)7;2*1-5(2,3)4/h4*3-10H,1-2H3;2-6H,1H3;1H3,(H,11,12,13);2-4H2,1H3,(H,5,6,7);2*1H3,(H,2,3,4).
What are the key properties of butane-1-sulfonic acid;1,1,2,2,3,3-hexafluorobutane-1-sulfonic acid;methanesulfonic acid;tetrakis(1-(4-methoxyphenyl)sulfonyl-4-methylbenzene);1-phenylethanone?
butane-1-sulfonic acid;1,1,2,2,3,3-hexafluorobutane-1-sulfonic acid;methanesulfonic acid;tetrakis(1-(4-methoxyphenyl)sulfonyl-4-methylbenzene);1-phenylethanone has a molecular weight of 1746.00 g/mol, XLogP of 14.67, 19 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for butane-1-sulfonic acid;1,1,2,2,3,3-hexafluorobutane-1-sulfonic acid;methanesulfonic acid;tetrakis(1-(4-methoxyphenyl)sulfonyl-4-methylbenzene);1-phenylethanone is sourced from PubChem (CID 158941865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).