2-butoxycarbonylbenzenesulfonate;(4-ethoxyphenyl)-(4-methylphenyl)sulfanium;(4-hydroxyphenyl)-phenylsulfanium;4-methylbenzenesulfonate;7-oxidoperoxysulfanyl-N-phenylnaphthalen-1-amine;phenylsulfanium

C67H67NO13S6 — CID 158304709

IUPAC2-butoxycarbonylbenzenesulfonate;(4-ethoxyphenyl)-(4-methylphenyl)sulfanium;(4-hydroxyphenyl)-phenylsulfanium;4-methylbenzenesulfonate;7-oxidoperoxysulfanyl-N-phenylnaphthalen-1-amine;phenylsulfanium
SMILESCCCCOC(=O)c1ccccc1S(=O)(=O)[O-].CCOc1ccc([SH+]c2ccc(C)cc2)cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Oc1ccc([SH+]c2ccccc2)cc1.[O-]OOSc1ccc2cccc(Nc3ccccc3)c2c1.[SH2+]c1ccccc1
InChIInChI=1S/C16H13NO3S.C15H16OS.C12H10OS.C11H14O5S.C7H8O3S.C6H6S/c18-19-20-21-14-10-9-12-5-4-8-16(15(12)11-14)17-13-6-2-1-3-7-13;1-3-16-13-6-10-15(11-7-13)17-14-8-4-12(2)5-9-14;13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11;1-2-3-8-16-11(12)9-6-4-5-7-10(9)17(13,14)15;1-6-2-4-7(5-3-6)11(8,9)10;7-6-4-2-1-3-5-6/h1-11,17-18H;4-11H,3H2,1-2H3;1-9,13H;4-7H,2-3,8H2,1H3,(H,13,14,15);2-5H,1H3,(H,8,9,10);1-5,7H
InChIKeyPFWDDCORAHOTKF-UHFFFAOYSA-N
MW1286.67 g/mol
LogP13.57
Rot. Bonds17

About 2-butoxycarbonylbenzenesulfonate;(4-ethoxyphenyl)-(4-methylphenyl)sulfanium;(4-hydroxyphenyl)-phenylsulfanium;4-methylbenzenesulfonate;7-oxidoperoxysulfanyl-N-phenylnaphthalen-1-amine;phenylsulfanium

2-butoxycarbonylbenzenesulfonate;(4-ethoxyphenyl)-(4-methylphenyl)sulfanium;(4-hydroxyphenyl)-phenylsulfanium;4-methylbenzenesulfonate;7-oxidoperoxysulfanyl-N-phenylnaphthalen-1-amine;phenylsulfanium (PubChem CID 158304709) has the molecular formula C67H67NO13S6 and a molecular weight of 1286.67 g/mol. Its IUPAC name is 2-butoxycarbonylbenzenesulfonate;(4-ethoxyphenyl)-(4-methylphenyl)sulfanium;(4-hydroxyphenyl)-phenylsulfanium;4-methylbenzenesulfonate;7-oxidoperoxysulfanyl-N-phenylnaphthalen-1-amine;phenylsulfanium.

Molecular Properties

Compound Name2-butoxycarbonylbenzenesulfonate;(4-ethoxyphenyl)-(4-methylphenyl)sulfanium;(4-hydroxyphenyl)-phenylsulfanium;4-methylbenzenesulfonate;7-oxidoperoxysulfanyl-N-phenylnaphthalen-1-amine;phenylsulfanium
PubChem CID158304709
Molecular FormulaC67H67NO13S6
Molecular Weight1286.67 g/mol
Exact Mass1285.29
IUPAC Name2-butoxycarbonylbenzenesulfonate;(4-ethoxyphenyl)-(4-methylphenyl)sulfanium;(4-hydroxyphenyl)-phenylsulfanium;4-methylbenzenesulfonate;7-oxidoperoxysulfanyl-N-phenylnaphthalen-1-amine;phenylsulfanium
SMILESCCCCOC(=O)c1ccccc1S(=O)(=O)[O-].CCOc1ccc([SH+]c2ccc(C)cc2)cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Oc1ccc([SH+]c2ccccc2)cc1.[O-]OOSc1ccc2cccc(Nc3ccccc3)c2c1.[SH2+]c1ccccc1
InChIInChI=1S/C16H13NO3S.C15H16OS.C12H10OS.C11H14O5S.C7H8O3S.C6H6S/c18-19-20-21-14-10-9-12-5-4-8-16(15(12)11-14)17-13-6-2-1-3-7-13;1-3-16-13-6-10-15(11-7-13)17-14-8-4-12(2)5-9-14;13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11;1-2-3-8-16-11(12)9-6-4-5-7-10(9)17(13,14)15;1-6-2-4-7(5-3-6)11(8,9)10;7-6-4-2-1-3-5-6/h1-11,17-18H;4-11H,3H2,1-2H3;1-9,13H;4-7H,2-3,8H2,1H3,(H,13,14,15);2-5H,1H3,(H,8,9,10);1-5,7H
InChIKeyPFWDDCORAHOTKF-UHFFFAOYSA-N
XLogP13.57
TPSA223.71 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds17
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001286.67
LogP ≤ 513.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-butoxycarbonylbenzenesulfonate;(4-ethoxyphenyl)-(4-methylphenyl)sulfanium;(4-hydroxyphenyl)-phenylsulfanium;4-methylbenzenesulfonate;7-oxidoperoxysulfanyl-N-phenylnaphthalen-1-amine;phenylsulfanium with MolForge

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Related Compounds

chloromethyl-methyl-phenylsulfanium;(4-ethoxyphenyl)-(4-methylphenyl)sulfanium;1-oxidoperoxysulfanylanthracene;7-oxidoperoxysulfanyl-N-phenylnaphthalen-1-amine;bis(2,3,4,5,6-pentafluorobenzenesulfonate);1,2,3,4,5-pentafluoro-6-oxidoperoxysulfanylbenzene;phenylsulfanium;phenyl-(4-sulfanylphenyl)sulfanium;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone
CID 158212131
(4-tert-butylphenyl)-diphenylsulfanium;(4-tert-butylphenyl)sulfanium;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;hexane-1-sulfonate;(4-methoxyphenyl)-diphenylsulfanium;nonadecane-1-sulfonate;octane-1-sulfonate;7-oxidoperoxysulfanyl-N-phenylnaphthalen-1-amine;4-oxo-4-sulfanylbut-2-ynoate;pentadecane-1-sulfonate;phenylsulfanium;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;bis(undecane-1-sulfonate)
CID 158376044
chloromethyl-methyl-phenylsulfanium;(4-ethoxyphenyl)-(4-methylphenyl)sulfanium;1-oxidoperoxysulfanylanthracene;7-oxidoperoxysulfanyl-N-phenylnaphthalen-1-amine;bis(2,3,4,5,6-pentafluorobenzenesulfonate);bis(1,2,3,4,5-pentafluoro-6-oxidoperoxysulfanylbenzene);phenyl-(4-phenylsulfanylphenyl)sulfanium;phenylsulfanium;phenyl-(4-sulfanylphenyl)sulfanium;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone
CID 159543256
(4-tert-butylphenyl)-diphenylsulfanium;(4-tert-butylphenyl)sulfanium;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;hexane-1-sulfonate;(4-methoxyphenyl)-diphenylsulfanium;nonadecane-1-sulfonate;octane-1-sulfonate;7-oxidoperoxysulfanyl-N-phenylnaphthalen-1-amine;4-oxo-4-sulfanylbut-2-ynoate;pentadecane-1-sulfonate;phenylsulfanium;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;tridecane-1-sulfonate;undecane-1-sulfonate
CID 159722836
anthracene-1-sulfonate;chloromethyl-methyl-phenylsulfanium;(4-ethoxyphenyl)-(4-methylphenyl)sulfanium;methane;7-oxidoperoxysulfanyl-N-phenylnaphthalen-1-amine;tetrakis(2,3,4,5,6-pentafluorobenzenesulfonate);phenyl-(4-phenylsulfanylphenyl)sulfanium;phenylsulfanium;phenyl-(4-sulfanylphenyl)sulfanium;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;phenyl-(2,4,6-trimethylphenyl)sulfanium
CID 159898978
(8-aminonaphthalen-1-yl)sulfonyl-octylsulfonylazanide;bis(N-(4-aminophenyl)sulfonylethanimidate);N-(4-aminophenyl)sulfonylnonanimidate;(4-butoxyphenyl)-diphenylsulfanium;(4-tert-butylphenyl)sulfanium;(4-carboxyphenyl)-diphenylsulfanium;tris((4-cyclohexylphenyl)-diphenylsulfanium);4-(dimethylamino)butylsulfonyl-octylsulfonylazanide;N-[4-[(dimethylamino)methyl]phenyl]sulfonylnonanimidate
CID 161112502
13-(4-ethoxyphenyl)naphtho[2,3-c][1,2,5]benzoxadithiepin-13-ium 6,6-dioxide;4-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-11-ium-11-yl)benzamide;4-(6-oxo-5H-benzo[b][1,4]benzothiazepin-11-ium-11-yl)benzoic acid;11-(4-phenoxyphenyl)benzo[c][2,1,5]benzoxadithiepin-11-ium 6,6-dioxide;11-(4-sulfanylphenyl)benzo[c][1,5]benzoxathiepin-11-ium-6-one
CID 161574287

Frequently Asked Questions

What is the IUPAC name of 2-butoxycarbonylbenzenesulfonate;(4-ethoxyphenyl)-(4-methylphenyl)sulfanium;(4-hydroxyphenyl)-phenylsulfanium;4-methylbenzenesulfonate;7-oxidoperoxysulfanyl-N-phenylnaphthalen-1-amine;phenylsulfanium?
The IUPAC name of 2-butoxycarbonylbenzenesulfonate;(4-ethoxyphenyl)-(4-methylphenyl)sulfanium;(4-hydroxyphenyl)-phenylsulfanium;4-methylbenzenesulfonate;7-oxidoperoxysulfanyl-N-phenylnaphthalen-1-amine;phenylsulfanium (CID 158304709) is 2-butoxycarbonylbenzenesulfonate;(4-ethoxyphenyl)-(4-methylphenyl)sulfanium;(4-hydroxyphenyl)-phenylsulfanium;4-methylbenzenesulfonate;7-oxidoperoxysulfanyl-N-phenylnaphthalen-1-amine;phenylsulfanium.
What is the SMILES notation for 2-butoxycarbonylbenzenesulfonate;(4-ethoxyphenyl)-(4-methylphenyl)sulfanium;(4-hydroxyphenyl)-phenylsulfanium;4-methylbenzenesulfonate;7-oxidoperoxysulfanyl-N-phenylnaphthalen-1-amine;phenylsulfanium?
The canonical SMILES for 2-butoxycarbonylbenzenesulfonate;(4-ethoxyphenyl)-(4-methylphenyl)sulfanium;(4-hydroxyphenyl)-phenylsulfanium;4-methylbenzenesulfonate;7-oxidoperoxysulfanyl-N-phenylnaphthalen-1-amine;phenylsulfanium is CCCCOC(=O)c1ccccc1S(=O)(=O)[O-].CCOc1ccc([SH+]c2ccc(C)cc2)cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Oc1ccc([SH+]c2ccccc2)cc1.[O-]OOSc1ccc2cccc(Nc3ccccc3)c2c1.[SH2+]c1ccccc1.
What is the InChIKey of 2-butoxycarbonylbenzenesulfonate;(4-ethoxyphenyl)-(4-methylphenyl)sulfanium;(4-hydroxyphenyl)-phenylsulfanium;4-methylbenzenesulfonate;7-oxidoperoxysulfanyl-N-phenylnaphthalen-1-amine;phenylsulfanium?
The InChIKey is PFWDDCORAHOTKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO3S.C15H16OS.C12H10OS.C11H14O5S.C7H8O3S.C6H6S/c18-19-20-21-14-10-9-12-5-4-8-16(15(12)11-14)17-13-6-2-1-3-7-13;1-3-16-13-6-10-15(11-7-13)17-14-8-4-12(2)5-9-14;13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11;1-2-3-8-16-11(12)9-6-4-5-7-10(9)17(13,14)15;1-6-2-4-7(5-3-6)11(8,9)10;7-6-4-2-1-3-5-6/h1-11,17-18H;4-11H,3H2,1-2H3;1-9,13H;4-7H,2-3,8H2,1H3,(H,13,14,15);2-5H,1H3,(H,8,9,10);1-5,7H.
What are the key properties of 2-butoxycarbonylbenzenesulfonate;(4-ethoxyphenyl)-(4-methylphenyl)sulfanium;(4-hydroxyphenyl)-phenylsulfanium;4-methylbenzenesulfonate;7-oxidoperoxysulfanyl-N-phenylnaphthalen-1-amine;phenylsulfanium?
2-butoxycarbonylbenzenesulfonate;(4-ethoxyphenyl)-(4-methylphenyl)sulfanium;(4-hydroxyphenyl)-phenylsulfanium;4-methylbenzenesulfonate;7-oxidoperoxysulfanyl-N-phenylnaphthalen-1-amine;phenylsulfanium has a molecular weight of 1286.67 g/mol, XLogP of 13.57, 17 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxycarbonylbenzenesulfonate;(4-ethoxyphenyl)-(4-methylphenyl)sulfanium;(4-hydroxyphenyl)-phenylsulfanium;4-methylbenzenesulfonate;7-oxidoperoxysulfanyl-N-phenylnaphthalen-1-amine;phenylsulfanium is sourced from PubChem (CID 158304709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).