2-[[4-(1-adamantyl)phenyl]-phenylsulfonio]phenolate;2-[(4-tert-butylphenyl)-phenylsulfonio]phenolate;2-[(4-cyclohexylphenyl)-phenylsulfonio]phenolate;2-[(4-cyclohexylsulfonylphenyl)-phenylsulfonio]phenolate;2-diphenylsulfoniophenolate;2-[[4-(2-methoxyethoxy)phenyl]-phenylsulfonio]phenolate;2-[(4-methoxyphenyl)-phenylsulfonio]phenolate;2-[(4-methylphenyl)-phenylsulfonio]phenolate;2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenylsulfonio]phenolate;2-[phenyl-[4-(8-tricyclo[5.2.1.02,6]decanyl)phenyl]sulfonio]phenolate

C225H214O16S11 — CID 158585279

IUPAC2-[[4-(1-adamantyl)phenyl]-phenylsulfonio]phenolate;2-[(4-tert-butylphenyl)-phenylsulfonio]phenolate;2-[(4-cyclohexylphenyl)-phenylsulfonio]phenolate;2-[(4-cyclohexylsulfonylphenyl)-phenylsulfonio]phenolate;2-diphenylsulfoniophenolate;2-[[4-(2-methoxyethoxy)phenyl]-phenylsulfonio]phenolate;2-[(4-methoxyphenyl)-phenylsulfonio]phenolate;2-[(4-methylphenyl)-phenylsulfonio]phenolate;2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenylsulfonio]phenolate;2-[phenyl-[4-(8-tricyclo[5.2.1.02,6]decanyl)phenyl]sulfonio]phenolate
SMILESCC(C)(C)Oc1ccc([S+](c2ccccc2)c2ccccc2[O-])cc1.CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2[O-])cc1.COCCOc1ccc([S+](c2ccccc2)c2ccccc2[O-])cc1.COc1ccc([S+](c2ccccc2)c2ccccc2[O-])cc1.Cc1ccc([S+](c2ccccc2)c2ccccc2[O-])cc1.O=S(=O)(c1ccc([S+](c2ccccc2)c2ccccc2[O-])cc1)C1CCCCC1.[O-]c1ccccc1[S+](c1ccccc1)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1.[O-]c1ccccc1[S+](c1ccccc1)c1ccc(C2CC3CC2C2CCCC32)cc1.[O-]c1ccccc1[S+](c1ccccc1)c1ccc(C2CCCCC2)cc1.[O-]c1ccccc1[S+](c1ccccc1)c1ccccc1
InChIInChI=1S/2C28H28OS.C24H24O3S2.C24H24OS.C22H22O2S.C22H22OS.C21H20O3S.C19H16O2S.C19H16OS.C18H14OS/c29-27-11-4-5-12-28(27)30(21-7-2-1-3-8-21)22-15-13-19(14-16-22)25-17-20-18-26(25)24-10-6-9-23(20)24;29-26-8-4-5-9-27(26)30(24-6-2-1-3-7-24)25-12-10-23(11-13-25)28-17-20-14-21(18-28)16-22(15-20)19-28;25-23-13-7-8-14-24(23)28(19-9-3-1-4-10-19)20-15-17-22(18-16-20)29(26,27)21-11-5-2-6-12-21;25-23-13-7-8-14-24(23)26(21-11-5-2-6-12-21)22-17-15-20(16-18-22)19-9-3-1-4-10-19;1-22(2,3)24-17-13-15-19(16-14-17)25(18-9-5-4-6-10-18)21-12-8-7-11-20(21)23;1-22(2,3)17-13-15-19(16-14-17)24(18-9-5-4-6-10-18)21-12-8-7-11-20(21)23;1-23-15-16-24-17-11-13-19(14-12-17)25(18-7-3-2-4-8-18)21-10-6-5-9-20(21)22;1-21-15-11-13-17(14-12-15)22(16-7-3-2-4-8-16)19-10-6-5-9-18(19)20;1-15-11-13-17(14-12-15)21(16-7-3-2-4-8-16)19-10-6-5-9-18(19)20;19-17-13-7-8-14-18(17)20(15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-5,7-8,11-16,20,23-26H,6,9-10,17-18H2;1-13,20-22H,14-19H2;1,3-4,7-10,13-18,21H,2,5-6,11-12H2;2,5-8,11-19H,1,3-4,9-10H2;4-16H,1-3H3;4-16H,1-3H3;2-14H,15-16H2,1H3;2-14H,1H3;2-14H,1H3;1-14H
InChIKeyHTTDIQRZGAHILA-UHFFFAOYSA-N
MW3526.91 g/mol
LogP49.53
Rot. Bonds41

About 2-[[4-(1-adamantyl)phenyl]-phenylsulfonio]phenolate;2-[(4-tert-butylphenyl)-phenylsulfonio]phenolate;2-[(4-cyclohexylphenyl)-phenylsulfonio]phenolate;2-[(4-cyclohexylsulfonylphenyl)-phenylsulfonio]phenolate;2-diphenylsulfoniophenolate;2-[[4-(2-methoxyethoxy)phenyl]-phenylsulfonio]phenolate;2-[(4-methoxyphenyl)-phenylsulfonio]phenolate;2-[(4-methylphenyl)-phenylsulfonio]phenolate;2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenylsulfonio]phenolate;2-[phenyl-[4-(8-tricyclo[5.2.1.02,6]decanyl)phenyl]sulfonio]phenolate

2-[[4-(1-adamantyl)phenyl]-phenylsulfonio]phenolate;2-[(4-tert-butylphenyl)-phenylsulfonio]phenolate;2-[(4-cyclohexylphenyl)-phenylsulfonio]phenolate;2-[(4-cyclohexylsulfonylphenyl)-phenylsulfonio]phenolate;2-diphenylsulfoniophenolate;2-[[4-(2-methoxyethoxy)phenyl]-phenylsulfonio]phenolate;2-[(4-methoxyphenyl)-phenylsulfonio]phenolate;2-[(4-methylphenyl)-phenylsulfonio]phenolate;2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenylsulfonio]phenolate;2-[phenyl-[4-(8-tricyclo[5.2.1.02,6]decanyl)phenyl]sulfonio]phenolate (PubChem CID 158585279) has the molecular formula C225H214O16S11 and a molecular weight of 3526.91 g/mol. Its IUPAC name is 2-[[4-(1-adamantyl)phenyl]-phenylsulfonio]phenolate;2-[(4-tert-butylphenyl)-phenylsulfonio]phenolate;2-[(4-cyclohexylphenyl)-phenylsulfonio]phenolate;2-[(4-cyclohexylsulfonylphenyl)-phenylsulfonio]phenolate;2-diphenylsulfoniophenolate;2-[[4-(2-methoxyethoxy)phenyl]-phenylsulfonio]phenolate;2-[(4-methoxyphenyl)-phenylsulfonio]phenolate;2-[(4-methylphenyl)-phenylsulfonio]phenolate;2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenylsulfonio]phenolate;2-[phenyl-[4-(8-tricyclo[5.2.1.02,6]decanyl)phenyl]sulfonio]phenolate.

Molecular Properties

Compound Name2-[[4-(1-adamantyl)phenyl]-phenylsulfonio]phenolate;2-[(4-tert-butylphenyl)-phenylsulfonio]phenolate;2-[(4-cyclohexylphenyl)-phenylsulfonio]phenolate;2-[(4-cyclohexylsulfonylphenyl)-phenylsulfonio]phenolate;2-diphenylsulfoniophenolate;2-[[4-(2-methoxyethoxy)phenyl]-phenylsulfonio]phenolate;2-[(4-methoxyphenyl)-phenylsulfonio]phenolate;2-[(4-methylphenyl)-phenylsulfonio]phenolate;2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenylsulfonio]phenolate;2-[phenyl-[4-(8-tricyclo[5.2.1.02,6]decanyl)phenyl]sulfonio]phenolate
PubChem CID158585279
Molecular FormulaC225H214O16S11
Molecular Weight3526.91 g/mol
Exact Mass3523.29
IUPAC Name2-[[4-(1-adamantyl)phenyl]-phenylsulfonio]phenolate;2-[(4-tert-butylphenyl)-phenylsulfonio]phenolate;2-[(4-cyclohexylphenyl)-phenylsulfonio]phenolate;2-[(4-cyclohexylsulfonylphenyl)-phenylsulfonio]phenolate;2-diphenylsulfoniophenolate;2-[[4-(2-methoxyethoxy)phenyl]-phenylsulfonio]phenolate;2-[(4-methoxyphenyl)-phenylsulfonio]phenolate;2-[(4-methylphenyl)-phenylsulfonio]phenolate;2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenylsulfonio]phenolate;2-[phenyl-[4-(8-tricyclo[5.2.1.02,6]decanyl)phenyl]sulfonio]phenolate
SMILESCC(C)(C)Oc1ccc([S+](c2ccccc2)c2ccccc2[O-])cc1.CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2[O-])cc1.COCCOc1ccc([S+](c2ccccc2)c2ccccc2[O-])cc1.COc1ccc([S+](c2ccccc2)c2ccccc2[O-])cc1.Cc1ccc([S+](c2ccccc2)c2ccccc2[O-])cc1.O=S(=O)(c1ccc([S+](c2ccccc2)c2ccccc2[O-])cc1)C1CCCCC1.[O-]c1ccccc1[S+](c1ccccc1)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1.[O-]c1ccccc1[S+](c1ccccc1)c1ccc(C2CC3CC2C2CCCC32)cc1.[O-]c1ccccc1[S+](c1ccccc1)c1ccc(C2CCCCC2)cc1.[O-]c1ccccc1[S+](c1ccccc1)c1ccccc1
InChIInChI=1S/2C28H28OS.C24H24O3S2.C24H24OS.C22H22O2S.C22H22OS.C21H20O3S.C19H16O2S.C19H16OS.C18H14OS/c29-27-11-4-5-12-28(27)30(21-7-2-1-3-8-21)22-15-13-19(14-16-22)25-17-20-18-26(25)24-10-6-9-23(20)24;29-26-8-4-5-9-27(26)30(24-6-2-1-3-7-24)25-12-10-23(11-13-25)28-17-20-14-21(18-28)16-22(15-20)19-28;25-23-13-7-8-14-24(23)28(19-9-3-1-4-10-19)20-15-17-22(18-16-20)29(26,27)21-11-5-2-6-12-21;25-23-13-7-8-14-24(23)26(21-11-5-2-6-12-21)22-17-15-20(16-18-22)19-9-3-1-4-10-19;1-22(2,3)24-17-13-15-19(16-14-17)25(18-9-5-4-6-10-18)21-12-8-7-11-20(21)23;1-22(2,3)17-13-15-19(16-14-17)24(18-9-5-4-6-10-18)21-12-8-7-11-20(21)23;1-23-15-16-24-17-11-13-19(14-12-17)25(18-7-3-2-4-8-18)21-10-6-5-9-20(21)22;1-21-15-11-13-17(14-12-15)22(16-7-3-2-4-8-16)19-10-6-5-9-18(19)20;1-15-11-13-17(14-12-15)21(16-7-3-2-4-8-16)19-10-6-5-9-18(19)20;19-17-13-7-8-14-18(17)20(15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-5,7-8,11-16,20,23-26H,6,9-10,17-18H2;1-13,20-22H,14-19H2;1,3-4,7-10,13-18,21H,2,5-6,11-12H2;2,5-8,11-19H,1,3-4,9-10H2;4-16H,1-3H3;4-16H,1-3H3;2-14H,15-16H2,1H3;2-14H,1H3;2-14H,1H3;1-14H
InChIKeyHTTDIQRZGAHILA-UHFFFAOYSA-N
XLogP49.53
TPSA301.66 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds41
Heavy Atoms252
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003526.91
LogP ≤ 549.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 2-[[4-(1-adamantyl)phenyl]-phenylsulfonio]phenolate;2-[(4-tert-butylphenyl)-phenylsulfonio]phenolate;2-[(4-cyclohexylphenyl)-phenylsulfonio]phenolate;2-[(4-cyclohexylsulfonylphenyl)-phenylsulfonio]phenolate;2-diphenylsulfoniophenolate;2-[[4-(2-methoxyethoxy)phenyl]-phenylsulfonio]phenolate;2-[(4-methoxyphenyl)-phenylsulfonio]phenolate;2-[(4-methylphenyl)-phenylsulfonio]phenolate;2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenylsulfonio]phenolate;2-[phenyl-[4-(8-tricyclo[5.2.1.02,6]decanyl)phenyl]sulfonio]phenolate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1-adamantyl)phenyl]-phenylsulfonio]phenolate;2-[(4-tert-butylphenyl)-phenylsulfonio]phenolate;2-[(4-cyclohexylphenyl)-phenylsulfonio]phenolate;2-[(4-cyclohexylsulfonylphenyl)-phenylsulfonio]phenolate;2-diphenylsulfoniophenolate;2-[[4-(2-methoxyethoxy)phenyl]-phenylsulfonio]phenolate;2-[(4-methoxyphenyl)-phenylsulfonio]phenolate;2-[(4-methylphenyl)-phenylsulfonio]phenolate;2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenylsulfonio]phenolate;2-[phenyl-[4-(8-tricyclo[5.2.1.02,6]decanyl)phenyl]sulfonio]phenolate?
The IUPAC name of 2-[[4-(1-adamantyl)phenyl]-phenylsulfonio]phenolate;2-[(4-tert-butylphenyl)-phenylsulfonio]phenolate;2-[(4-cyclohexylphenyl)-phenylsulfonio]phenolate;2-[(4-cyclohexylsulfonylphenyl)-phenylsulfonio]phenolate;2-diphenylsulfoniophenolate;2-[[4-(2-methoxyethoxy)phenyl]-phenylsulfonio]phenolate;2-[(4-methoxyphenyl)-phenylsulfonio]phenolate;2-[(4-methylphenyl)-phenylsulfonio]phenolate;2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenylsulfonio]phenolate;2-[phenyl-[4-(8-tricyclo[5.2.1.02,6]decanyl)phenyl]sulfonio]phenolate (CID 158585279) is 2-[[4-(1-adamantyl)phenyl]-phenylsulfonio]phenolate;2-[(4-tert-butylphenyl)-phenylsulfonio]phenolate;2-[(4-cyclohexylphenyl)-phenylsulfonio]phenolate;2-[(4-cyclohexylsulfonylphenyl)-phenylsulfonio]phenolate;2-diphenylsulfoniophenolate;2-[[4-(2-methoxyethoxy)phenyl]-phenylsulfonio]phenolate;2-[(4-methoxyphenyl)-phenylsulfonio]phenolate;2-[(4-methylphenyl)-phenylsulfonio]phenolate;2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenylsulfonio]phenolate;2-[phenyl-[4-(8-tricyclo[5.2.1.02,6]decanyl)phenyl]sulfonio]phenolate.
What is the SMILES notation for 2-[[4-(1-adamantyl)phenyl]-phenylsulfonio]phenolate;2-[(4-tert-butylphenyl)-phenylsulfonio]phenolate;2-[(4-cyclohexylphenyl)-phenylsulfonio]phenolate;2-[(4-cyclohexylsulfonylphenyl)-phenylsulfonio]phenolate;2-diphenylsulfoniophenolate;2-[[4-(2-methoxyethoxy)phenyl]-phenylsulfonio]phenolate;2-[(4-methoxyphenyl)-phenylsulfonio]phenolate;2-[(4-methylphenyl)-phenylsulfonio]phenolate;2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenylsulfonio]phenolate;2-[phenyl-[4-(8-tricyclo[5.2.1.02,6]decanyl)phenyl]sulfonio]phenolate?
The canonical SMILES for 2-[[4-(1-adamantyl)phenyl]-phenylsulfonio]phenolate;2-[(4-tert-butylphenyl)-phenylsulfonio]phenolate;2-[(4-cyclohexylphenyl)-phenylsulfonio]phenolate;2-[(4-cyclohexylsulfonylphenyl)-phenylsulfonio]phenolate;2-diphenylsulfoniophenolate;2-[[4-(2-methoxyethoxy)phenyl]-phenylsulfonio]phenolate;2-[(4-methoxyphenyl)-phenylsulfonio]phenolate;2-[(4-methylphenyl)-phenylsulfonio]phenolate;2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenylsulfonio]phenolate;2-[phenyl-[4-(8-tricyclo[5.2.1.02,6]decanyl)phenyl]sulfonio]phenolate is CC(C)(C)Oc1ccc([S+](c2ccccc2)c2ccccc2[O-])cc1.CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2[O-])cc1.COCCOc1ccc([S+](c2ccccc2)c2ccccc2[O-])cc1.COc1ccc([S+](c2ccccc2)c2ccccc2[O-])cc1.Cc1ccc([S+](c2ccccc2)c2ccccc2[O-])cc1.O=S(=O)(c1ccc([S+](c2ccccc2)c2ccccc2[O-])cc1)C1CCCCC1.[O-]c1ccccc1[S+](c1ccccc1)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1.[O-]c1ccccc1[S+](c1ccccc1)c1ccc(C2CC3CC2C2CCCC32)cc1.[O-]c1ccccc1[S+](c1ccccc1)c1ccc(C2CCCCC2)cc1.[O-]c1ccccc1[S+](c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[[4-(1-adamantyl)phenyl]-phenylsulfonio]phenolate;2-[(4-tert-butylphenyl)-phenylsulfonio]phenolate;2-[(4-cyclohexylphenyl)-phenylsulfonio]phenolate;2-[(4-cyclohexylsulfonylphenyl)-phenylsulfonio]phenolate;2-diphenylsulfoniophenolate;2-[[4-(2-methoxyethoxy)phenyl]-phenylsulfonio]phenolate;2-[(4-methoxyphenyl)-phenylsulfonio]phenolate;2-[(4-methylphenyl)-phenylsulfonio]phenolate;2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenylsulfonio]phenolate;2-[phenyl-[4-(8-tricyclo[5.2.1.02,6]decanyl)phenyl]sulfonio]phenolate?
The InChIKey is HTTDIQRZGAHILA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C28H28OS.C24H24O3S2.C24H24OS.C22H22O2S.C22H22OS.C21H20O3S.C19H16O2S.C19H16OS.C18H14OS/c29-27-11-4-5-12-28(27)30(21-7-2-1-3-8-21)22-15-13-19(14-16-22)25-17-20-18-26(25)24-10-6-9-23(20)24;29-26-8-4-5-9-27(26)30(24-6-2-1-3-7-24)25-12-10-23(11-13-25)28-17-20-14-21(18-28)16-22(15-20)19-28;25-23-13-7-8-14-24(23)28(19-9-3-1-4-10-19)20-15-17-22(18-16-20)29(26,27)21-11-5-2-6-12-21;25-23-13-7-8-14-24(23)26(21-11-5-2-6-12-21)22-17-15-20(16-18-22)19-9-3-1-4-10-19;1-22(2,3)24-17-13-15-19(16-14-17)25(18-9-5-4-6-10-18)21-12-8-7-11-20(21)23;1-22(2,3)17-13-15-19(16-14-17)24(18-9-5-4-6-10-18)21-12-8-7-11-20(21)23;1-23-15-16-24-17-11-13-19(14-12-17)25(18-7-3-2-4-8-18)21-10-6-5-9-20(21)22;1-21-15-11-13-17(14-12-15)22(16-7-3-2-4-8-16)19-10-6-5-9-18(19)20;1-15-11-13-17(14-12-15)21(16-7-3-2-4-8-16)19-10-6-5-9-18(19)20;19-17-13-7-8-14-18(17)20(15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-5,7-8,11-16,20,23-26H,6,9-10,17-18H2;1-13,20-22H,14-19H2;1,3-4,7-10,13-18,21H,2,5-6,11-12H2;2,5-8,11-19H,1,3-4,9-10H2;4-16H,1-3H3;4-16H,1-3H3;2-14H,15-16H2,1H3;2-14H,1H3;2-14H,1H3;1-14H.
What are the key properties of 2-[[4-(1-adamantyl)phenyl]-phenylsulfonio]phenolate;2-[(4-tert-butylphenyl)-phenylsulfonio]phenolate;2-[(4-cyclohexylphenyl)-phenylsulfonio]phenolate;2-[(4-cyclohexylsulfonylphenyl)-phenylsulfonio]phenolate;2-diphenylsulfoniophenolate;2-[[4-(2-methoxyethoxy)phenyl]-phenylsulfonio]phenolate;2-[(4-methoxyphenyl)-phenylsulfonio]phenolate;2-[(4-methylphenyl)-phenylsulfonio]phenolate;2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenylsulfonio]phenolate;2-[phenyl-[4-(8-tricyclo[5.2.1.02,6]decanyl)phenyl]sulfonio]phenolate?
2-[[4-(1-adamantyl)phenyl]-phenylsulfonio]phenolate;2-[(4-tert-butylphenyl)-phenylsulfonio]phenolate;2-[(4-cyclohexylphenyl)-phenylsulfonio]phenolate;2-[(4-cyclohexylsulfonylphenyl)-phenylsulfonio]phenolate;2-diphenylsulfoniophenolate;2-[[4-(2-methoxyethoxy)phenyl]-phenylsulfonio]phenolate;2-[(4-methoxyphenyl)-phenylsulfonio]phenolate;2-[(4-methylphenyl)-phenylsulfonio]phenolate;2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenylsulfonio]phenolate;2-[phenyl-[4-(8-tricyclo[5.2.1.02,6]decanyl)phenyl]sulfonio]phenolate has a molecular weight of 3526.91 g/mol, XLogP of 49.53, 41 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1-adamantyl)phenyl]-phenylsulfonio]phenolate;2-[(4-tert-butylphenyl)-phenylsulfonio]phenolate;2-[(4-cyclohexylphenyl)-phenylsulfonio]phenolate;2-[(4-cyclohexylsulfonylphenyl)-phenylsulfonio]phenolate;2-diphenylsulfoniophenolate;2-[[4-(2-methoxyethoxy)phenyl]-phenylsulfonio]phenolate;2-[(4-methoxyphenyl)-phenylsulfonio]phenolate;2-[(4-methylphenyl)-phenylsulfonio]phenolate;2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenylsulfonio]phenolate;2-[phenyl-[4-(8-tricyclo[5.2.1.02,6]decanyl)phenyl]sulfonio]phenolate is sourced from PubChem (CID 158585279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).