bis(4-methylphenyl)-phenylsulfanium;4-[2-(4-butan-2-ylphenoxy)acetyl]oxy-3-methoxybenzenesulfonate;6-[2-(4-butan-2-ylphenoxy)acetyl]oxynaphthalene-2-sulfonate;2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;[4-(ethoxymethyl)phenyl]sulfanium;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone

C99H106O20S6 — CID 157148741

IUPACbis(4-methylphenyl)-phenylsulfanium;4-[2-(4-butan-2-ylphenoxy)acetyl]oxy-3-methoxybenzenesulfonate;6-[2-(4-butan-2-ylphenoxy)acetyl]oxynaphthalene-2-sulfonate;2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;[4-(ethoxymethyl)phenyl]sulfanium;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone
SMILESCCC(C)c1ccc(OC(=O)c2ccccc2S(=O)(=O)[O-])cc1.CCC(C)c1ccc(OCC(=O)Oc2ccc(S(=O)(=O)[O-])cc2OC)cc1.CCC(C)c1ccc(OCC(=O)Oc2ccc3cc(S(=O)(=O)[O-])ccc3c2)cc1.CCOCc1ccc([SH2+])cc1.Cc1ccc([S+](c2ccccc2)c2ccc(C)cc2)cc1.O=C(C[S+]1CCCC1)c1ccccc1
InChIInChI=1S/C22H22O6S.C20H19S.C19H22O7S.C17H18O5S.C12H15OS.C9H12OS/c1-3-15(2)16-4-8-19(9-5-16)27-14-22(23)28-20-10-6-18-13-21(29(24,25)26)11-7-17(18)12-20;1-16-8-12-19(13-9-16)21(18-6-4-3-5-7-18)20-14-10-17(2)11-15-20;1-4-13(2)14-5-7-15(8-6-14)25-12-19(20)26-17-10-9-16(27(21,22)23)11-18(17)24-3;1-3-12(2)13-8-10-14(11-9-13)22-17(18)15-6-4-5-7-16(15)23(19,20)21;13-12(10-14-8-4-5-9-14)11-6-2-1-3-7-11;1-2-10-7-8-3-5-9(11)6-4-8/h4-13,15H,3,14H2,1-2H3,(H,24,25,26);3-15H,1-2H3;5-11,13H,4,12H2,1-3H3,(H,21,22,23);4-12H,3H2,1-2H3,(H,19,20,21);1-3,6-7H,4-5,8-10H2;3-6,11H,2,7H2,1H3/q;+1;;;+1;/p-2
InChIKeyAKZWVMXXTJUUEQ-UHFFFAOYSA-L
MW1808.32 g/mol
LogP19.94
Rot. Bonds29

About bis(4-methylphenyl)-phenylsulfanium;4-[2-(4-butan-2-ylphenoxy)acetyl]oxy-3-methoxybenzenesulfonate;6-[2-(4-butan-2-ylphenoxy)acetyl]oxynaphthalene-2-sulfonate;2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;[4-(ethoxymethyl)phenyl]sulfanium;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone

bis(4-methylphenyl)-phenylsulfanium;4-[2-(4-butan-2-ylphenoxy)acetyl]oxy-3-methoxybenzenesulfonate;6-[2-(4-butan-2-ylphenoxy)acetyl]oxynaphthalene-2-sulfonate;2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;[4-(ethoxymethyl)phenyl]sulfanium;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone (PubChem CID 157148741) has the molecular formula C99H106O20S6 and a molecular weight of 1808.32 g/mol. Its IUPAC name is bis(4-methylphenyl)-phenylsulfanium;4-[2-(4-butan-2-ylphenoxy)acetyl]oxy-3-methoxybenzenesulfonate;6-[2-(4-butan-2-ylphenoxy)acetyl]oxynaphthalene-2-sulfonate;2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;[4-(ethoxymethyl)phenyl]sulfanium;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone.

Molecular Properties

Compound Namebis(4-methylphenyl)-phenylsulfanium;4-[2-(4-butan-2-ylphenoxy)acetyl]oxy-3-methoxybenzenesulfonate;6-[2-(4-butan-2-ylphenoxy)acetyl]oxynaphthalene-2-sulfonate;2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;[4-(ethoxymethyl)phenyl]sulfanium;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone
PubChem CID157148741
Molecular FormulaC99H106O20S6
Molecular Weight1808.32 g/mol
Exact Mass1806.56
IUPAC Namebis(4-methylphenyl)-phenylsulfanium;4-[2-(4-butan-2-ylphenoxy)acetyl]oxy-3-methoxybenzenesulfonate;6-[2-(4-butan-2-ylphenoxy)acetyl]oxynaphthalene-2-sulfonate;2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;[4-(ethoxymethyl)phenyl]sulfanium;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone
SMILESCCC(C)c1ccc(OC(=O)c2ccccc2S(=O)(=O)[O-])cc1.CCC(C)c1ccc(OCC(=O)Oc2ccc(S(=O)(=O)[O-])cc2OC)cc1.CCC(C)c1ccc(OCC(=O)Oc2ccc3cc(S(=O)(=O)[O-])ccc3c2)cc1.CCOCc1ccc([SH2+])cc1.Cc1ccc([S+](c2ccccc2)c2ccc(C)cc2)cc1.O=C(C[S+]1CCCC1)c1ccccc1
InChIInChI=1S/C22H22O6S.C20H19S.C19H22O7S.C17H18O5S.C12H15OS.C9H12OS/c1-3-15(2)16-4-8-19(9-5-16)27-14-22(23)28-20-10-6-18-13-21(29(24,25)26)11-7-17(18)12-20;1-16-8-12-19(13-9-16)21(18-6-4-3-5-7-18)20-14-10-17(2)11-15-20;1-4-13(2)14-5-7-15(8-6-14)25-12-19(20)26-17-10-9-16(27(21,22)23)11-18(17)24-3;1-3-12(2)13-8-10-14(11-9-13)22-17(18)15-6-4-5-7-16(15)23(19,20)21;13-12(10-14-8-4-5-9-14)11-6-2-1-3-7-11;1-2-10-7-8-3-5-9(11)6-4-8/h4-13,15H,3,14H2,1-2H3,(H,24,25,26);3-15H,1-2H3;5-11,13H,4,12H2,1-3H3,(H,21,22,23);4-12H,3H2,1-2H3,(H,19,20,21);1-3,6-7H,4-5,8-10H2;3-6,11H,2,7H2,1H3/q;+1;;;+1;/p-2
InChIKeyAKZWVMXXTJUUEQ-UHFFFAOYSA-L
XLogP19.94
TPSA304.49 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds29
Heavy Atoms125
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001808.32
LogP ≤ 519.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(4-methylphenyl)-phenylsulfanium;4-[2-(4-butan-2-ylphenoxy)acetyl]oxy-3-methoxybenzenesulfonate;6-[2-(4-butan-2-ylphenoxy)acetyl]oxynaphthalene-2-sulfonate;2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;[4-(ethoxymethyl)phenyl]sulfanium;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone?
The IUPAC name of bis(4-methylphenyl)-phenylsulfanium;4-[2-(4-butan-2-ylphenoxy)acetyl]oxy-3-methoxybenzenesulfonate;6-[2-(4-butan-2-ylphenoxy)acetyl]oxynaphthalene-2-sulfonate;2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;[4-(ethoxymethyl)phenyl]sulfanium;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone (CID 157148741) is bis(4-methylphenyl)-phenylsulfanium;4-[2-(4-butan-2-ylphenoxy)acetyl]oxy-3-methoxybenzenesulfonate;6-[2-(4-butan-2-ylphenoxy)acetyl]oxynaphthalene-2-sulfonate;2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;[4-(ethoxymethyl)phenyl]sulfanium;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone.
What is the SMILES notation for bis(4-methylphenyl)-phenylsulfanium;4-[2-(4-butan-2-ylphenoxy)acetyl]oxy-3-methoxybenzenesulfonate;6-[2-(4-butan-2-ylphenoxy)acetyl]oxynaphthalene-2-sulfonate;2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;[4-(ethoxymethyl)phenyl]sulfanium;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone?
The canonical SMILES for bis(4-methylphenyl)-phenylsulfanium;4-[2-(4-butan-2-ylphenoxy)acetyl]oxy-3-methoxybenzenesulfonate;6-[2-(4-butan-2-ylphenoxy)acetyl]oxynaphthalene-2-sulfonate;2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;[4-(ethoxymethyl)phenyl]sulfanium;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone is CCC(C)c1ccc(OC(=O)c2ccccc2S(=O)(=O)[O-])cc1.CCC(C)c1ccc(OCC(=O)Oc2ccc(S(=O)(=O)[O-])cc2OC)cc1.CCC(C)c1ccc(OCC(=O)Oc2ccc3cc(S(=O)(=O)[O-])ccc3c2)cc1.CCOCc1ccc([SH2+])cc1.Cc1ccc([S+](c2ccccc2)c2ccc(C)cc2)cc1.O=C(C[S+]1CCCC1)c1ccccc1.
What is the InChIKey of bis(4-methylphenyl)-phenylsulfanium;4-[2-(4-butan-2-ylphenoxy)acetyl]oxy-3-methoxybenzenesulfonate;6-[2-(4-butan-2-ylphenoxy)acetyl]oxynaphthalene-2-sulfonate;2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;[4-(ethoxymethyl)phenyl]sulfanium;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone?
The InChIKey is AKZWVMXXTJUUEQ-UHFFFAOYSA-L. The full InChI is InChI=1S/C22H22O6S.C20H19S.C19H22O7S.C17H18O5S.C12H15OS.C9H12OS/c1-3-15(2)16-4-8-19(9-5-16)27-14-22(23)28-20-10-6-18-13-21(29(24,25)26)11-7-17(18)12-20;1-16-8-12-19(13-9-16)21(18-6-4-3-5-7-18)20-14-10-17(2)11-15-20;1-4-13(2)14-5-7-15(8-6-14)25-12-19(20)26-17-10-9-16(27(21,22)23)11-18(17)24-3;1-3-12(2)13-8-10-14(11-9-13)22-17(18)15-6-4-5-7-16(15)23(19,20)21;13-12(10-14-8-4-5-9-14)11-6-2-1-3-7-11;1-2-10-7-8-3-5-9(11)6-4-8/h4-13,15H,3,14H2,1-2H3,(H,24,25,26);3-15H,1-2H3;5-11,13H,4,12H2,1-3H3,(H,21,22,23);4-12H,3H2,1-2H3,(H,19,20,21);1-3,6-7H,4-5,8-10H2;3-6,11H,2,7H2,1H3/q;+1;;;+1;/p-2.
What are the key properties of bis(4-methylphenyl)-phenylsulfanium;4-[2-(4-butan-2-ylphenoxy)acetyl]oxy-3-methoxybenzenesulfonate;6-[2-(4-butan-2-ylphenoxy)acetyl]oxynaphthalene-2-sulfonate;2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;[4-(ethoxymethyl)phenyl]sulfanium;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone?
bis(4-methylphenyl)-phenylsulfanium;4-[2-(4-butan-2-ylphenoxy)acetyl]oxy-3-methoxybenzenesulfonate;6-[2-(4-butan-2-ylphenoxy)acetyl]oxynaphthalene-2-sulfonate;2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;[4-(ethoxymethyl)phenyl]sulfanium;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone has a molecular weight of 1808.32 g/mol, XLogP of 19.94, 29 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-methylphenyl)-phenylsulfanium;4-[2-(4-butan-2-ylphenoxy)acetyl]oxy-3-methoxybenzenesulfonate;6-[2-(4-butan-2-ylphenoxy)acetyl]oxynaphthalene-2-sulfonate;2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;[4-(ethoxymethyl)phenyl]sulfanium;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone is sourced from PubChem (CID 157148741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).