bis(tert-butyl 3-propan-2-ylbenzoate);bis(tert-butyl 4-propan-2-ylbenzoate);6,7-dihydroxynaphthalene-2-carboxylic acid;ethane;4-hydroxybenzenesulfonic acid;7-hydroxynaphthalene-2-sulfonic acid;8-hydroxynaphthalene-1-sulfonic acid;naphthalene-1,5-diol;naphthalene-1,6-diol;naphthalene-1,7-diol;tris(4-propan-2-ylbenzoic acid)

C167H212O36S3 — CID 157063789

IUPACbis(tert-butyl 3-propan-2-ylbenzoate);bis(tert-butyl 4-propan-2-ylbenzoate);6,7-dihydroxynaphthalene-2-carboxylic acid;ethane;4-hydroxybenzenesulfonic acid;7-hydroxynaphthalene-2-sulfonic acid;8-hydroxynaphthalene-1-sulfonic acid;naphthalene-1,5-diol;naphthalene-1,6-diol;naphthalene-1,7-diol;tris(4-propan-2-ylbenzoic acid)
SMILESCC.CC.CC.CC.CC.CC.CC.CC(C)c1ccc(C(=O)O)cc1.CC(C)c1ccc(C(=O)O)cc1.CC(C)c1ccc(C(=O)O)cc1.CC(C)c1ccc(C(=O)OC(C)(C)C)cc1.CC(C)c1ccc(C(=O)OC(C)(C)C)cc1.CC(C)c1cccc(C(=O)OC(C)(C)C)c1.CC(C)c1cccc(C(=O)OC(C)(C)C)c1.O=C(O)c1ccc2cc(O)c(O)cc2c1.O=S(=O)(O)c1ccc(O)cc1.O=S(=O)(O)c1ccc2ccc(O)cc2c1.O=S(=O)(O)c1cccc2cccc(O)c12.Oc1ccc2c(O)cccc2c1.Oc1ccc2cccc(O)c2c1.Oc1cccc2c(O)cccc12
InChIInChI=1S/4C14H20O2.C11H8O4.2C10H8O4S.3C10H8O2.3C10H12O2.C6H6O4S.7C2H6/c2*1-10(2)11-6-8-12(9-7-11)13(15)16-14(3,4)5;2*1-10(2)11-7-6-8-12(9-11)13(15)16-14(3,4)5;12-9-4-6-1-2-7(11(14)15)3-8(6)5-10(9)13;11-9-3-1-7-2-4-10(15(12,13)14)6-8(7)5-9;11-8-5-1-3-7-4-2-6-9(10(7)8)15(12,13)14;11-9-5-1-3-7-8(9)4-2-6-10(7)12;11-8-4-5-9-7(6-8)2-1-3-10(9)12;11-8-5-4-7-2-1-3-10(12)9(7)6-8;3*1-7(2)8-3-5-9(6-4-8)10(11)12;7-5-1-3-6(4-2-5)11(8,9)10;7*1-2/h4*6-10H,1-5H3;1-5,12-13H,(H,14,15);2*1-6,11H,(H,12,13,14);3*1-6,11-12H;3*3-7H,1-2H3,(H,11,12);1-4,7H,(H,8,9,10);7*1-2H3
InChIKeyABQCYONUWBIRIX-UHFFFAOYSA-N
MW2891.70 g/mol
LogP42.69
Rot. Bonds18

About bis(tert-butyl 3-propan-2-ylbenzoate);bis(tert-butyl 4-propan-2-ylbenzoate);6,7-dihydroxynaphthalene-2-carboxylic acid;ethane;4-hydroxybenzenesulfonic acid;7-hydroxynaphthalene-2-sulfonic acid;8-hydroxynaphthalene-1-sulfonic acid;naphthalene-1,5-diol;naphthalene-1,6-diol;naphthalene-1,7-diol;tris(4-propan-2-ylbenzoic acid)

bis(tert-butyl 3-propan-2-ylbenzoate);bis(tert-butyl 4-propan-2-ylbenzoate);6,7-dihydroxynaphthalene-2-carboxylic acid;ethane;4-hydroxybenzenesulfonic acid;7-hydroxynaphthalene-2-sulfonic acid;8-hydroxynaphthalene-1-sulfonic acid;naphthalene-1,5-diol;naphthalene-1,6-diol;naphthalene-1,7-diol;tris(4-propan-2-ylbenzoic acid) (PubChem CID 157063789) has the molecular formula C167H212O36S3 and a molecular weight of 2891.70 g/mol. Its IUPAC name is bis(tert-butyl 3-propan-2-ylbenzoate);bis(tert-butyl 4-propan-2-ylbenzoate);6,7-dihydroxynaphthalene-2-carboxylic acid;ethane;4-hydroxybenzenesulfonic acid;7-hydroxynaphthalene-2-sulfonic acid;8-hydroxynaphthalene-1-sulfonic acid;naphthalene-1,5-diol;naphthalene-1,6-diol;naphthalene-1,7-diol;tris(4-propan-2-ylbenzoic acid).

Molecular Properties

Compound Namebis(tert-butyl 3-propan-2-ylbenzoate);bis(tert-butyl 4-propan-2-ylbenzoate);6,7-dihydroxynaphthalene-2-carboxylic acid;ethane;4-hydroxybenzenesulfonic acid;7-hydroxynaphthalene-2-sulfonic acid;8-hydroxynaphthalene-1-sulfonic acid;naphthalene-1,5-diol;naphthalene-1,6-diol;naphthalene-1,7-diol;tris(4-propan-2-ylbenzoic acid)
PubChem CID157063789
Molecular FormulaC167H212O36S3
Molecular Weight2891.70 g/mol
Exact Mass2889.39
IUPAC Namebis(tert-butyl 3-propan-2-ylbenzoate);bis(tert-butyl 4-propan-2-ylbenzoate);6,7-dihydroxynaphthalene-2-carboxylic acid;ethane;4-hydroxybenzenesulfonic acid;7-hydroxynaphthalene-2-sulfonic acid;8-hydroxynaphthalene-1-sulfonic acid;naphthalene-1,5-diol;naphthalene-1,6-diol;naphthalene-1,7-diol;tris(4-propan-2-ylbenzoic acid)
SMILESCC.CC.CC.CC.CC.CC.CC.CC(C)c1ccc(C(=O)O)cc1.CC(C)c1ccc(C(=O)O)cc1.CC(C)c1ccc(C(=O)O)cc1.CC(C)c1ccc(C(=O)OC(C)(C)C)cc1.CC(C)c1ccc(C(=O)OC(C)(C)C)cc1.CC(C)c1cccc(C(=O)OC(C)(C)C)c1.CC(C)c1cccc(C(=O)OC(C)(C)C)c1.O=C(O)c1ccc2cc(O)c(O)cc2c1.O=S(=O)(O)c1ccc(O)cc1.O=S(=O)(O)c1ccc2ccc(O)cc2c1.O=S(=O)(O)c1cccc2cccc(O)c12.Oc1ccc2c(O)cccc2c1.Oc1ccc2cccc(O)c2c1.Oc1cccc2c(O)cccc12
InChIInChI=1S/4C14H20O2.C11H8O4.2C10H8O4S.3C10H8O2.3C10H12O2.C6H6O4S.7C2H6/c2*1-10(2)11-6-8-12(9-7-11)13(15)16-14(3,4)5;2*1-10(2)11-7-6-8-12(9-11)13(15)16-14(3,4)5;12-9-4-6-1-2-7(11(14)15)3-8(6)5-10(9)13;11-9-3-1-7-2-4-10(15(12,13)14)6-8(7)5-9;11-8-5-1-3-7-4-2-6-9(10(7)8)15(12,13)14;11-9-5-1-3-7-8(9)4-2-6-10(7)12;11-8-4-5-9-7(6-8)2-1-3-10(9)12;11-8-5-4-7-2-1-3-10(12)9(7)6-8;3*1-7(2)8-3-5-9(6-4-8)10(11)12;7-5-1-3-6(4-2-5)11(8,9)10;7*1-2/h4*6-10H,1-5H3;1-5,12-13H,(H,14,15);2*1-6,11H,(H,12,13,14);3*1-6,11-12H;3*3-7H,1-2H3,(H,11,12);1-4,7H,(H,8,9,10);7*1-2H3
InChIKeyABQCYONUWBIRIX-UHFFFAOYSA-N
XLogP42.69
TPSA640.04 Ų
H-Bond Donors18
H-Bond Acceptors29
Rotatable Bonds18
Heavy Atoms206
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002891.70
LogP ≤ 542.69
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze bis(tert-butyl 3-propan-2-ylbenzoate);bis(tert-butyl 4-propan-2-ylbenzoate);6,7-dihydroxynaphthalene-2-carboxylic acid;ethane;4-hydroxybenzenesulfonic acid;7-hydroxynaphthalene-2-sulfonic acid;8-hydroxynaphthalene-1-sulfonic acid;naphthalene-1,5-diol;naphthalene-1,6-diol;naphthalene-1,7-diol;tris(4-propan-2-ylbenzoic acid) with MolForge

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Related Compounds

Kkcfmtraigeinq-uhfffaoysa-
CID 12714697
4-[1-(6,7-Dihydroxy-3-sulfonaphthalen-2-yl)propan-2-yl]benzoic acid
CID 137477297
1,6-Dihydroxy-7,12-disulfoperylene-3,4,9,10-tetracarboxylic acid
CID 154241331
6,7-Dihydroxynaphthalene-2-sulfonic acid;ethane;naphthalene-1,7-diol;bis(4-propan-2-ylbenzoic acid);sulfur trioxide
CID 157085900
4-Acetyloxybenzenesulfonate;4-acetyloxynaphthalene-1-sulfonate;6-acetyloxynaphthalene-2-sulfonate;4-(adamantane-1-carbonyloxy)benzenesulfonate;6,7-dihydroxynaphthalene-2-sulfonate;3,4-dioxonaphthalene-1-sulfonate;4-hydroxynaphthalene-1-sulfonate;6-hydroxynaphthalene-2-sulfonate;4-methoxybenzenesulfonate;4-(4-methylphenyl)sulfonyloxybenzenesulfonate;naphthalene-1-sulfonate;naphthalene-2-sulfonate;2,3,4,5,6-pentafluorobenzenesulfonate;4-phenoxybenzenesulfonate;2,3,5,6-tetrafluoro-4-hydroxybenzenesulfonate;2,3,5,6-tetrafluoro-4-methoxybenzenesulfonate;2,3,5,6-tetrafluoro-4-phenoxybenzenesulfonate
CID 157151347
4-(Benzenesulfinyloxy)benzoic acid;bis(1-butan-2-yl-4-methylbenzene);3,5-dimethylbenzenesulfonic acid;1,5-dimethylnaphthalene;methane;tetrakis(4-methylbenzenesulfonic acid);4-methylbenzoic acid;naphthalene-1-sulfonic acid
CID 157669829
4-Acetyloxynaphthalene-1-sulfonate;6-acetyloxynaphthalene-2-sulfonate;6,7-dihydroxynaphthalene-2-sulfonate;9,10-dioxoanthracene-2-sulfonate;3,4-dioxonaphthalene-1-sulfonate;2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-8-sulfonate;4-hydroxynaphthalene-1-sulfonate;6-hydroxynaphthalene-2-sulfonate;naphthalene-1-sulfonate;naphthalene-2-sulfonate;2,3,5,6-tetrafluoro-4-methoxybenzenesulfonate;2,3,5,6-tetrafluoro-4-phenoxybenzenesulfonate
CID 157808377
2,3-Dihydrobenzo[g][1,4]benzodioxine-7-carboxylic acid;6-hydroxy-5-sulfonaphthalene-2-carboxylic acid;methyl 6-hydroxynaphthalene-2-carboxylate;pentyl 6,7-dihydroxynaphthalene-2-sulfonate
CID 157974627
2,6-Dicyclohexyl-4-(2,4,6-tricyclohexylphenyl)sulfonyloxybenzenesulfonate;3,5-dicyclohexyl-4-[2,4,6-tri(propan-2-yl)benzoyl]oxybenzenesulfonate;3,5-dicyclohexyl-4-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxybenzenesulfonate;5-methyl-2-propan-2-yl-4-[2,4,6-tri(propan-2-yl)benzoyl]oxybenzenesulfonate;6-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxynaphthalene-2-sulfonate
CID 158366162
8-[(5-Carboxynaphthalen-1-yl)methyl]-4-sulfonaphthalene-1-carboxylic acid;4-methyl-5-[(5-methylnaphthalen-1-yl)methyl]naphthalene-1-carboxylic acid;4-methyl-5-[(5-methylnaphthalen-1-yl)methyl]naphthalen-1-ol;[4-methyl-5-[(5-methylnaphthalen-1-yl)methyl]naphthalen-1-yl] hydrogen sulfate;5-[(5-sulfonaphthalen-1-yl)methyl]naphthalene-1,4-disulfonic acid;4-sulfooxy-5-[(5-sulfooxynaphthalen-1-yl)methyl]naphthalene-1-sulfonic acid;8-[[5-sulfo-4-[(4-sulfonaphthalen-1-yl)methyl]naphthalen-1-yl]methyl]-5-[[8-sulfo-4-[[8-sulfo-4-[(8-sulfonaphthalen-1-yl)methyl]naphthalen-1-yl]methyl]naphthalen-1-yl]methyl]naphthalene-1-sulfonic acid
CID 158424297
4-Acetyloxynaphthalene-1-sulfonate;6-acetyloxynaphthalene-2-sulfonate;6,7-dihydroxynaphthalene-2-sulfonate;9,10-dioxoanthracene-2-sulfonate;3,4-dioxonaphthalene-1-sulfonate;2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-8-sulfonate;4-hydroxynaphthalene-1-sulfonate;6-hydroxynaphthalene-2-sulfonate;methane;naphthalene-1-sulfonate;naphthalene-2-sulfonate
CID 158591547
3,4-Dihydroxynaphthalene-1-sulfonic acid;3-hydroxy-7-sulfonaphthalene-2-carboxylic acid
CID 158970507

Frequently Asked Questions

What is the IUPAC name of bis(tert-butyl 3-propan-2-ylbenzoate);bis(tert-butyl 4-propan-2-ylbenzoate);6,7-dihydroxynaphthalene-2-carboxylic acid;ethane;4-hydroxybenzenesulfonic acid;7-hydroxynaphthalene-2-sulfonic acid;8-hydroxynaphthalene-1-sulfonic acid;naphthalene-1,5-diol;naphthalene-1,6-diol;naphthalene-1,7-diol;tris(4-propan-2-ylbenzoic acid)?
The IUPAC name of bis(tert-butyl 3-propan-2-ylbenzoate);bis(tert-butyl 4-propan-2-ylbenzoate);6,7-dihydroxynaphthalene-2-carboxylic acid;ethane;4-hydroxybenzenesulfonic acid;7-hydroxynaphthalene-2-sulfonic acid;8-hydroxynaphthalene-1-sulfonic acid;naphthalene-1,5-diol;naphthalene-1,6-diol;naphthalene-1,7-diol;tris(4-propan-2-ylbenzoic acid) (CID 157063789) is bis(tert-butyl 3-propan-2-ylbenzoate);bis(tert-butyl 4-propan-2-ylbenzoate);6,7-dihydroxynaphthalene-2-carboxylic acid;ethane;4-hydroxybenzenesulfonic acid;7-hydroxynaphthalene-2-sulfonic acid;8-hydroxynaphthalene-1-sulfonic acid;naphthalene-1,5-diol;naphthalene-1,6-diol;naphthalene-1,7-diol;tris(4-propan-2-ylbenzoic acid).
What is the SMILES notation for bis(tert-butyl 3-propan-2-ylbenzoate);bis(tert-butyl 4-propan-2-ylbenzoate);6,7-dihydroxynaphthalene-2-carboxylic acid;ethane;4-hydroxybenzenesulfonic acid;7-hydroxynaphthalene-2-sulfonic acid;8-hydroxynaphthalene-1-sulfonic acid;naphthalene-1,5-diol;naphthalene-1,6-diol;naphthalene-1,7-diol;tris(4-propan-2-ylbenzoic acid)?
The canonical SMILES for bis(tert-butyl 3-propan-2-ylbenzoate);bis(tert-butyl 4-propan-2-ylbenzoate);6,7-dihydroxynaphthalene-2-carboxylic acid;ethane;4-hydroxybenzenesulfonic acid;7-hydroxynaphthalene-2-sulfonic acid;8-hydroxynaphthalene-1-sulfonic acid;naphthalene-1,5-diol;naphthalene-1,6-diol;naphthalene-1,7-diol;tris(4-propan-2-ylbenzoic acid) is CC.CC.CC.CC.CC.CC.CC.CC(C)c1ccc(C(=O)O)cc1.CC(C)c1ccc(C(=O)O)cc1.CC(C)c1ccc(C(=O)O)cc1.CC(C)c1ccc(C(=O)OC(C)(C)C)cc1.CC(C)c1ccc(C(=O)OC(C)(C)C)cc1.CC(C)c1cccc(C(=O)OC(C)(C)C)c1.CC(C)c1cccc(C(=O)OC(C)(C)C)c1.O=C(O)c1ccc2cc(O)c(O)cc2c1.O=S(=O)(O)c1ccc(O)cc1.O=S(=O)(O)c1ccc2ccc(O)cc2c1.O=S(=O)(O)c1cccc2cccc(O)c12.Oc1ccc2c(O)cccc2c1.Oc1ccc2cccc(O)c2c1.Oc1cccc2c(O)cccc12.
What is the InChIKey of bis(tert-butyl 3-propan-2-ylbenzoate);bis(tert-butyl 4-propan-2-ylbenzoate);6,7-dihydroxynaphthalene-2-carboxylic acid;ethane;4-hydroxybenzenesulfonic acid;7-hydroxynaphthalene-2-sulfonic acid;8-hydroxynaphthalene-1-sulfonic acid;naphthalene-1,5-diol;naphthalene-1,6-diol;naphthalene-1,7-diol;tris(4-propan-2-ylbenzoic acid)?
The InChIKey is ABQCYONUWBIRIX-UHFFFAOYSA-N. The full InChI is InChI=1S/4C14H20O2.C11H8O4.2C10H8O4S.3C10H8O2.3C10H12O2.C6H6O4S.7C2H6/c2*1-10(2)11-6-8-12(9-7-11)13(15)16-14(3,4)5;2*1-10(2)11-7-6-8-12(9-11)13(15)16-14(3,4)5;12-9-4-6-1-2-7(11(14)15)3-8(6)5-10(9)13;11-9-3-1-7-2-4-10(15(12,13)14)6-8(7)5-9;11-8-5-1-3-7-4-2-6-9(10(7)8)15(12,13)14;11-9-5-1-3-7-8(9)4-2-6-10(7)12;11-8-4-5-9-7(6-8)2-1-3-10(9)12;11-8-5-4-7-2-1-3-10(12)9(7)6-8;3*1-7(2)8-3-5-9(6-4-8)10(11)12;7-5-1-3-6(4-2-5)11(8,9)10;7*1-2/h4*6-10H,1-5H3;1-5,12-13H,(H,14,15);2*1-6,11H,(H,12,13,14);3*1-6,11-12H;3*3-7H,1-2H3,(H,11,12);1-4,7H,(H,8,9,10);7*1-2H3.
What are the key properties of bis(tert-butyl 3-propan-2-ylbenzoate);bis(tert-butyl 4-propan-2-ylbenzoate);6,7-dihydroxynaphthalene-2-carboxylic acid;ethane;4-hydroxybenzenesulfonic acid;7-hydroxynaphthalene-2-sulfonic acid;8-hydroxynaphthalene-1-sulfonic acid;naphthalene-1,5-diol;naphthalene-1,6-diol;naphthalene-1,7-diol;tris(4-propan-2-ylbenzoic acid)?
bis(tert-butyl 3-propan-2-ylbenzoate);bis(tert-butyl 4-propan-2-ylbenzoate);6,7-dihydroxynaphthalene-2-carboxylic acid;ethane;4-hydroxybenzenesulfonic acid;7-hydroxynaphthalene-2-sulfonic acid;8-hydroxynaphthalene-1-sulfonic acid;naphthalene-1,5-diol;naphthalene-1,6-diol;naphthalene-1,7-diol;tris(4-propan-2-ylbenzoic acid) has a molecular weight of 2891.70 g/mol, XLogP of 42.69, 18 rotatable bonds, 18 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for bis(tert-butyl 3-propan-2-ylbenzoate);bis(tert-butyl 4-propan-2-ylbenzoate);6,7-dihydroxynaphthalene-2-carboxylic acid;ethane;4-hydroxybenzenesulfonic acid;7-hydroxynaphthalene-2-sulfonic acid;8-hydroxynaphthalene-1-sulfonic acid;naphthalene-1,5-diol;naphthalene-1,6-diol;naphthalene-1,7-diol;tris(4-propan-2-ylbenzoic acid) is sourced from PubChem (CID 157063789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).