butane-1-sulfonate;bis(butan-2-ylbenzene);bis(1-butan-2-yl-4-[1-[2-(4-cyclohexylphenoxy)ethoxy]ethoxy]benzene);4-butan-2-ylphenol;[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenyl]-diphenylsulfanium;3-(2,2-dimethylbutanoyloxy)propane-1-sulfonate;methane

C135H225O17S3- — CID 158595110

IUPACbutane-1-sulfonate;bis(butan-2-ylbenzene);bis(1-butan-2-yl-4-[1-[2-(4-cyclohexylphenoxy)ethoxy]ethoxy]benzene);4-butan-2-ylphenol;[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenyl]-diphenylsulfanium;3-(2,2-dimethylbutanoyloxy)propane-1-sulfonate;methane
SMILESC.C.C.C.C.C.C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)OCCCS(=O)(=O)[O-].CCC(C)(C)C(=O)OCCc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(C)OCCOc2ccc(C3CCCCC3)cc2)cc1.CCC(C)c1ccc(OC(C)OCCOc2ccc(C3CCCCC3)cc2)cc1.CCC(C)c1ccccc1.CCC(C)c1ccccc1.CCCCS(=O)(=O)[O-]
InChIInChI=1S/2C26H36O3.C26H29O2S.C10H14O.2C10H14.C9H18O5S.C4H10O3S.14CH4/c2*1-4-20(2)22-10-16-26(17-11-22)29-21(3)27-18-19-28-25-14-12-24(13-15-25)23-8-6-5-7-9-23;1-4-26(2,3)25(27)28-20-19-21-15-17-24(18-16-21)29(22-11-7-5-8-12-22)23-13-9-6-10-14-23;1-3-8(2)9-4-6-10(11)7-5-9;2*1-3-9(2)10-7-5-4-6-8-10;1-4-9(2,3)8(10)14-6-5-7-15(11,12)13;1-2-3-4-8(5,6)7;;;;;;;;;;;;;;/h2*10-17,20-21,23H,4-9,18-19H2,1-3H3;5-18H,4,19-20H2,1-3H3;4-8,11H,3H2,1-2H3;2*4-9H,3H2,1-2H3;4-7H2,1-3H3,(H,11,12,13);2-4H2,1H3,(H,5,6,7);14*1H4/q;;+1;;;;;;;;;;;;;;;;;;;/p-2
InChIKeyHUXWZKHFZGMMLY-UHFFFAOYSA-L
MW2216.47 g/mol
LogP39.88
Rot. Bonds43

About butane-1-sulfonate;bis(butan-2-ylbenzene);bis(1-butan-2-yl-4-[1-[2-(4-cyclohexylphenoxy)ethoxy]ethoxy]benzene);4-butan-2-ylphenol;[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenyl]-diphenylsulfanium;3-(2,2-dimethylbutanoyloxy)propane-1-sulfonate;methane

butane-1-sulfonate;bis(butan-2-ylbenzene);bis(1-butan-2-yl-4-[1-[2-(4-cyclohexylphenoxy)ethoxy]ethoxy]benzene);4-butan-2-ylphenol;[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenyl]-diphenylsulfanium;3-(2,2-dimethylbutanoyloxy)propane-1-sulfonate;methane (PubChem CID 158595110) has the molecular formula C135H225O17S3- and a molecular weight of 2216.47 g/mol. Its IUPAC name is butane-1-sulfonate;bis(butan-2-ylbenzene);bis(1-butan-2-yl-4-[1-[2-(4-cyclohexylphenoxy)ethoxy]ethoxy]benzene);4-butan-2-ylphenol;[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenyl]-diphenylsulfanium;3-(2,2-dimethylbutanoyloxy)propane-1-sulfonate;methane.

Molecular Properties

Compound Namebutane-1-sulfonate;bis(butan-2-ylbenzene);bis(1-butan-2-yl-4-[1-[2-(4-cyclohexylphenoxy)ethoxy]ethoxy]benzene);4-butan-2-ylphenol;[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenyl]-diphenylsulfanium;3-(2,2-dimethylbutanoyloxy)propane-1-sulfonate;methane
PubChem CID158595110
Molecular FormulaC135H225O17S3-
Molecular Weight2216.47 g/mol
Exact Mass2214.59
IUPAC Namebutane-1-sulfonate;bis(butan-2-ylbenzene);bis(1-butan-2-yl-4-[1-[2-(4-cyclohexylphenoxy)ethoxy]ethoxy]benzene);4-butan-2-ylphenol;[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenyl]-diphenylsulfanium;3-(2,2-dimethylbutanoyloxy)propane-1-sulfonate;methane
SMILESC.C.C.C.C.C.C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)OCCCS(=O)(=O)[O-].CCC(C)(C)C(=O)OCCc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(C)OCCOc2ccc(C3CCCCC3)cc2)cc1.CCC(C)c1ccc(OC(C)OCCOc2ccc(C3CCCCC3)cc2)cc1.CCC(C)c1ccccc1.CCC(C)c1ccccc1.CCCCS(=O)(=O)[O-]
InChIInChI=1S/2C26H36O3.C26H29O2S.C10H14O.2C10H14.C9H18O5S.C4H10O3S.14CH4/c2*1-4-20(2)22-10-16-26(17-11-22)29-21(3)27-18-19-28-25-14-12-24(13-15-25)23-8-6-5-7-9-23;1-4-26(2,3)25(27)28-20-19-21-15-17-24(18-16-21)29(22-11-7-5-8-12-22)23-13-9-6-10-14-23;1-3-8(2)9-4-6-10(11)7-5-9;2*1-3-9(2)10-7-5-4-6-8-10;1-4-9(2,3)8(10)14-6-5-7-15(11,12)13;1-2-3-4-8(5,6)7;;;;;;;;;;;;;;/h2*10-17,20-21,23H,4-9,18-19H2,1-3H3;5-18H,4,19-20H2,1-3H3;4-8,11H,3H2,1-2H3;2*4-9H,3H2,1-2H3;4-7H2,1-3H3,(H,11,12,13);2-4H2,1H3,(H,5,6,7);14*1H4/q;;+1;;;;;;;;;;;;;;;;;;;/p-2
InChIKeyHUXWZKHFZGMMLY-UHFFFAOYSA-L
XLogP39.88
TPSA242.61 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds43
Heavy Atoms155
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002216.47
LogP ≤ 539.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze butane-1-sulfonate;bis(butan-2-ylbenzene);bis(1-butan-2-yl-4-[1-[2-(4-cyclohexylphenoxy)ethoxy]ethoxy]benzene);4-butan-2-ylphenol;[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenyl]-diphenylsulfanium;3-(2,2-dimethylbutanoyloxy)propane-1-sulfonate;methane with MolForge

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Related Compounds

bis(4-butan-2-ylbenzenesulfonate);1-butan-2-yl-4-[1-[2-(4-cyclohexylphenoxy)ethoxy]ethoxy]benzene;1-butan-2-yl-4-(1-ethoxyethoxy)benzene;bis(4-butan-2-ylphenol);bis(triphenylsulfanium)
CID 160574723
4-[(4-butan-2-ylphenyl)methoxy]benzenesulfonate;4-(2,2-dimethylbutanoyloxy)-1,1,2-trifluorobutane-1-sulfonate;diphenyl-[4-[1-[2-(4-phenylcyclohexyl)oxyethoxy]ethoxy]phenyl]sulfanium;[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-diphenylsulfanium
CID 159842000
4-butan-2-ylphenol;tert-butyl 2,2-dimethylbutanoate;[4-[1-[2-(4-cyclohexylphenoxy)ethoxy]ethoxy]phenyl] 2,2-dimethylbutanoate;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;2-[[4-(2,2-dimethylbutanoyloxymethyl)phenyl]methoxy]-1,1-difluoro-2-oxoethanesulfonate;3,3-dimethyl-1-(4-methylphenyl)-2-(thiolan-1-ium-1-yl)butan-1-one
CID 160796583
1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;1-butan-2-yl-4-[1-[2-(4-cyclohexylphenoxy)ethoxy]ethoxy]benzene;tris(4-butan-2-ylphenol);(4-butan-2-ylphenoxy)-methoxymethanol;tert-butyl 2-methylbutanoate
CID 161095237
bis(1-butan-2-yl-4-(1-cyclohexyloxyethoxy)benzene);bis(4-butan-2-ylphenol);methane;[4-[(Z)-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino]oxysulfonylphenyl] 2,2-dimethylbutanoate;triphenylsulfanium
CID 172938733
2-[4-bis(4-butoxyphenyl)sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-bis(4-cyclohexylphenyl)sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[(4-cyclopentyloxyphenyl)-phenylsulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[4-[(4-pentoxyphenyl)-phenylsulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[phenyl-[4-(2,2,2-trifluoroethoxy)phenyl]sulfonio]phenoxy]propane-1-sulfonate
CID 157196720
bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenylsulfanium;(4-butoxyphenyl)-diphenylsulfanium;(4-cyclohexylphenyl)-diphenylsulfanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium
CID 159162690
1-cyclohexyl-4-[2-[1-[4-(2,2,5-trimethylhexan-3-yl)phenoxy]ethoxy]ethoxy]benzene
CID 90780259
1-butan-2-yl-4-[1-[2-(4-cyclohexylphenyl)ethoxy]-2-methylpropoxy]benzene
CID 89343379
4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-2,3,5,6-tetrafluorobenzenesulfonate;bis(3-(2,2-dimethylbutanoyloxy)propane-1-sulfonate);4-[3-(2,2-dimethylbutanoyloxy)propoxy]-2,3,5,6-tetrafluorobenzenesulfonate;(4-hydroxyphenyl)-diphenylsulfanium;methane;(4-methylphenyl)-diphenylsulfanium;triphenylsulfanium;tris(4-tert-butylphenyl)sulfanium
CID 159911260
[4-[1-(2-cyclohexylethoxy)ethoxy]phenyl]-diphenylsulfanium;bis(2-[3-(2,2-dimethylbutanoyloxy)propanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate);[4-(1-ethylcyclohexyl)oxycarbonylphenyl]-diphenylsulfanium
CID 157496902
4-[4-[1-[2-(4-cyclohexylphenoxy)ethoxy]ethoxy]phenyl]-2,5-dimethylhexan-2-amine
CID 123490270

Frequently Asked Questions

What is the IUPAC name of butane-1-sulfonate;bis(butan-2-ylbenzene);bis(1-butan-2-yl-4-[1-[2-(4-cyclohexylphenoxy)ethoxy]ethoxy]benzene);4-butan-2-ylphenol;[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenyl]-diphenylsulfanium;3-(2,2-dimethylbutanoyloxy)propane-1-sulfonate;methane?
The IUPAC name of butane-1-sulfonate;bis(butan-2-ylbenzene);bis(1-butan-2-yl-4-[1-[2-(4-cyclohexylphenoxy)ethoxy]ethoxy]benzene);4-butan-2-ylphenol;[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenyl]-diphenylsulfanium;3-(2,2-dimethylbutanoyloxy)propane-1-sulfonate;methane (CID 158595110) is butane-1-sulfonate;bis(butan-2-ylbenzene);bis(1-butan-2-yl-4-[1-[2-(4-cyclohexylphenoxy)ethoxy]ethoxy]benzene);4-butan-2-ylphenol;[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenyl]-diphenylsulfanium;3-(2,2-dimethylbutanoyloxy)propane-1-sulfonate;methane.
What is the SMILES notation for butane-1-sulfonate;bis(butan-2-ylbenzene);bis(1-butan-2-yl-4-[1-[2-(4-cyclohexylphenoxy)ethoxy]ethoxy]benzene);4-butan-2-ylphenol;[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenyl]-diphenylsulfanium;3-(2,2-dimethylbutanoyloxy)propane-1-sulfonate;methane?
The canonical SMILES for butane-1-sulfonate;bis(butan-2-ylbenzene);bis(1-butan-2-yl-4-[1-[2-(4-cyclohexylphenoxy)ethoxy]ethoxy]benzene);4-butan-2-ylphenol;[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenyl]-diphenylsulfanium;3-(2,2-dimethylbutanoyloxy)propane-1-sulfonate;methane is C.C.C.C.C.C.C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)OCCCS(=O)(=O)[O-].CCC(C)(C)C(=O)OCCc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(C)OCCOc2ccc(C3CCCCC3)cc2)cc1.CCC(C)c1ccc(OC(C)OCCOc2ccc(C3CCCCC3)cc2)cc1.CCC(C)c1ccccc1.CCC(C)c1ccccc1.CCCCS(=O)(=O)[O-].
What is the InChIKey of butane-1-sulfonate;bis(butan-2-ylbenzene);bis(1-butan-2-yl-4-[1-[2-(4-cyclohexylphenoxy)ethoxy]ethoxy]benzene);4-butan-2-ylphenol;[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenyl]-diphenylsulfanium;3-(2,2-dimethylbutanoyloxy)propane-1-sulfonate;methane?
The InChIKey is HUXWZKHFZGMMLY-UHFFFAOYSA-L. The full InChI is InChI=1S/2C26H36O3.C26H29O2S.C10H14O.2C10H14.C9H18O5S.C4H10O3S.14CH4/c2*1-4-20(2)22-10-16-26(17-11-22)29-21(3)27-18-19-28-25-14-12-24(13-15-25)23-8-6-5-7-9-23;1-4-26(2,3)25(27)28-20-19-21-15-17-24(18-16-21)29(22-11-7-5-8-12-22)23-13-9-6-10-14-23;1-3-8(2)9-4-6-10(11)7-5-9;2*1-3-9(2)10-7-5-4-6-8-10;1-4-9(2,3)8(10)14-6-5-7-15(11,12)13;1-2-3-4-8(5,6)7;;;;;;;;;;;;;;/h2*10-17,20-21,23H,4-9,18-19H2,1-3H3;5-18H,4,19-20H2,1-3H3;4-8,11H,3H2,1-2H3;2*4-9H,3H2,1-2H3;4-7H2,1-3H3,(H,11,12,13);2-4H2,1H3,(H,5,6,7);14*1H4/q;;+1;;;;;;;;;;;;;;;;;;;/p-2.
What are the key properties of butane-1-sulfonate;bis(butan-2-ylbenzene);bis(1-butan-2-yl-4-[1-[2-(4-cyclohexylphenoxy)ethoxy]ethoxy]benzene);4-butan-2-ylphenol;[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenyl]-diphenylsulfanium;3-(2,2-dimethylbutanoyloxy)propane-1-sulfonate;methane?
butane-1-sulfonate;bis(butan-2-ylbenzene);bis(1-butan-2-yl-4-[1-[2-(4-cyclohexylphenoxy)ethoxy]ethoxy]benzene);4-butan-2-ylphenol;[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenyl]-diphenylsulfanium;3-(2,2-dimethylbutanoyloxy)propane-1-sulfonate;methane has a molecular weight of 2216.47 g/mol, XLogP of 39.88, 43 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for butane-1-sulfonate;bis(butan-2-ylbenzene);bis(1-butan-2-yl-4-[1-[2-(4-cyclohexylphenoxy)ethoxy]ethoxy]benzene);4-butan-2-ylphenol;[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenyl]-diphenylsulfanium;3-(2,2-dimethylbutanoyloxy)propane-1-sulfonate;methane is sourced from PubChem (CID 158595110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).