tetrakis([4-(adamantane-1-carbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium);2-carboxy-3-hydroxy-5-methylphenolate;2-carboxy-3-hydroxyphenolate;2-carboxy-4-hydroxyphenolate;2-carboxy-5-hydroxyphenolate

C153H154O24S4 — CID 158576060

IUPACtetrakis([4-(adamantane-1-carbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium);2-carboxy-3-hydroxy-5-methylphenolate;2-carboxy-3-hydroxyphenolate;2-carboxy-4-hydroxyphenolate;2-carboxy-5-hydroxyphenolate
SMILESCc1cc([O-])c(C(=O)O)c(O)c1.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OC(=O)C12CC3CC(CC(C3)C1)C2.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OC(=O)C12CC3CC(CC(C3)C1)C2.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OC(=O)C12CC3CC(CC(C3)C1)C2.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OC(=O)C12CC3CC(CC(C3)C1)C2.O=C(O)c1c([O-])cccc1O.O=C(O)c1cc(O)ccc1[O-].O=C(O)c1ccc(O)cc1[O-]
InChIInChI=1S/4C31H33O2S.C8H8O4.3C7H6O4/c4*1-21-13-28(34(26-9-5-3-6-10-26)27-11-7-4-8-12-27)14-22(2)29(21)33-30(32)31-18-23-15-24(19-31)17-25(16-23)20-31;1-4-2-5(9)7(8(11)12)6(10)3-4;8-4-1-2-6(9)5(3-4)7(10)11;8-4-1-2-5(7(10)11)6(9)3-4;8-4-2-1-3-5(9)6(4)7(10)11/h4*3-14,23-25H,15-20H2,1-2H3;2-3,9-10H,1H3,(H,11,12);3*1-3,8-9H,(H,10,11)/q4*+1;;;;/p-4
InChIKeyHSRCJNZRLPWPQN-UHFFFAOYSA-J
MW2505.16 g/mol
LogP31.05
Rot. Bonds24

About tetrakis([4-(adamantane-1-carbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium);2-carboxy-3-hydroxy-5-methylphenolate;2-carboxy-3-hydroxyphenolate;2-carboxy-4-hydroxyphenolate;2-carboxy-5-hydroxyphenolate

tetrakis([4-(adamantane-1-carbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium);2-carboxy-3-hydroxy-5-methylphenolate;2-carboxy-3-hydroxyphenolate;2-carboxy-4-hydroxyphenolate;2-carboxy-5-hydroxyphenolate (PubChem CID 158576060) has the molecular formula C153H154O24S4 and a molecular weight of 2505.16 g/mol. Its IUPAC name is tetrakis([4-(adamantane-1-carbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium);2-carboxy-3-hydroxy-5-methylphenolate;2-carboxy-3-hydroxyphenolate;2-carboxy-4-hydroxyphenolate;2-carboxy-5-hydroxyphenolate.

Molecular Properties

Compound Nametetrakis([4-(adamantane-1-carbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium);2-carboxy-3-hydroxy-5-methylphenolate;2-carboxy-3-hydroxyphenolate;2-carboxy-4-hydroxyphenolate;2-carboxy-5-hydroxyphenolate
PubChem CID158576060
Molecular FormulaC153H154O24S4
Molecular Weight2505.16 g/mol
Exact Mass2502.97
IUPAC Nametetrakis([4-(adamantane-1-carbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium);2-carboxy-3-hydroxy-5-methylphenolate;2-carboxy-3-hydroxyphenolate;2-carboxy-4-hydroxyphenolate;2-carboxy-5-hydroxyphenolate
SMILESCc1cc([O-])c(C(=O)O)c(O)c1.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OC(=O)C12CC3CC(CC(C3)C1)C2.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OC(=O)C12CC3CC(CC(C3)C1)C2.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OC(=O)C12CC3CC(CC(C3)C1)C2.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OC(=O)C12CC3CC(CC(C3)C1)C2.O=C(O)c1c([O-])cccc1O.O=C(O)c1cc(O)ccc1[O-].O=C(O)c1ccc(O)cc1[O-]
InChIInChI=1S/4C31H33O2S.C8H8O4.3C7H6O4/c4*1-21-13-28(34(26-9-5-3-6-10-26)27-11-7-4-8-12-27)14-22(2)29(21)33-30(32)31-18-23-15-24(19-31)17-25(16-23)20-31;1-4-2-5(9)7(8(11)12)6(10)3-4;8-4-1-2-6(9)5(3-4)7(10)11;8-4-1-2-5(7(10)11)6(9)3-4;8-4-2-1-3-5(9)6(4)7(10)11/h4*3-14,23-25H,15-20H2,1-2H3;2-3,9-10H,1H3,(H,11,12);3*1-3,8-9H,(H,10,11)/q4*+1;;;;/p-4
InChIKeyHSRCJNZRLPWPQN-UHFFFAOYSA-J
XLogP31.05
TPSA427.56 Ų
H-Bond Donors8
H-Bond Acceptors20
Rotatable Bonds24
Heavy Atoms181
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002505.16
LogP ≤ 531.05
H-Bond Donors ≤ 58
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'}

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Frequently Asked Questions

What is the IUPAC name of tetrakis([4-(adamantane-1-carbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium);2-carboxy-3-hydroxy-5-methylphenolate;2-carboxy-3-hydroxyphenolate;2-carboxy-4-hydroxyphenolate;2-carboxy-5-hydroxyphenolate?
The IUPAC name of tetrakis([4-(adamantane-1-carbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium);2-carboxy-3-hydroxy-5-methylphenolate;2-carboxy-3-hydroxyphenolate;2-carboxy-4-hydroxyphenolate;2-carboxy-5-hydroxyphenolate (CID 158576060) is tetrakis([4-(adamantane-1-carbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium);2-carboxy-3-hydroxy-5-methylphenolate;2-carboxy-3-hydroxyphenolate;2-carboxy-4-hydroxyphenolate;2-carboxy-5-hydroxyphenolate.
What is the SMILES notation for tetrakis([4-(adamantane-1-carbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium);2-carboxy-3-hydroxy-5-methylphenolate;2-carboxy-3-hydroxyphenolate;2-carboxy-4-hydroxyphenolate;2-carboxy-5-hydroxyphenolate?
The canonical SMILES for tetrakis([4-(adamantane-1-carbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium);2-carboxy-3-hydroxy-5-methylphenolate;2-carboxy-3-hydroxyphenolate;2-carboxy-4-hydroxyphenolate;2-carboxy-5-hydroxyphenolate is Cc1cc([O-])c(C(=O)O)c(O)c1.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OC(=O)C12CC3CC(CC(C3)C1)C2.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OC(=O)C12CC3CC(CC(C3)C1)C2.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OC(=O)C12CC3CC(CC(C3)C1)C2.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OC(=O)C12CC3CC(CC(C3)C1)C2.O=C(O)c1c([O-])cccc1O.O=C(O)c1cc(O)ccc1[O-].O=C(O)c1ccc(O)cc1[O-].
What is the InChIKey of tetrakis([4-(adamantane-1-carbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium);2-carboxy-3-hydroxy-5-methylphenolate;2-carboxy-3-hydroxyphenolate;2-carboxy-4-hydroxyphenolate;2-carboxy-5-hydroxyphenolate?
The InChIKey is HSRCJNZRLPWPQN-UHFFFAOYSA-J. The full InChI is InChI=1S/4C31H33O2S.C8H8O4.3C7H6O4/c4*1-21-13-28(34(26-9-5-3-6-10-26)27-11-7-4-8-12-27)14-22(2)29(21)33-30(32)31-18-23-15-24(19-31)17-25(16-23)20-31;1-4-2-5(9)7(8(11)12)6(10)3-4;8-4-1-2-6(9)5(3-4)7(10)11;8-4-1-2-5(7(10)11)6(9)3-4;8-4-2-1-3-5(9)6(4)7(10)11/h4*3-14,23-25H,15-20H2,1-2H3;2-3,9-10H,1H3,(H,11,12);3*1-3,8-9H,(H,10,11)/q4*+1;;;;/p-4.
What are the key properties of tetrakis([4-(adamantane-1-carbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium);2-carboxy-3-hydroxy-5-methylphenolate;2-carboxy-3-hydroxyphenolate;2-carboxy-4-hydroxyphenolate;2-carboxy-5-hydroxyphenolate?
tetrakis([4-(adamantane-1-carbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium);2-carboxy-3-hydroxy-5-methylphenolate;2-carboxy-3-hydroxyphenolate;2-carboxy-4-hydroxyphenolate;2-carboxy-5-hydroxyphenolate has a molecular weight of 2505.16 g/mol, XLogP of 31.05, 24 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis([4-(adamantane-1-carbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium);2-carboxy-3-hydroxy-5-methylphenolate;2-carboxy-3-hydroxyphenolate;2-carboxy-4-hydroxyphenolate;2-carboxy-5-hydroxyphenolate is sourced from PubChem (CID 158576060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).