butyl 4-(4-hydroxyphenyl)sulfonyloxybenzoate;ethyl 4-(4-hydroxyphenyl)sulfonyloxybenzoate;hexyl 2-(4-hydroxyphenyl)sulfonyloxybenzoate;methyl 4-(4-hydroxyphenyl)sulfonyloxybenzoate;2-methylpropyl 4-(4-hydroxyphenyl)sulfonyloxybenzoate;propan-2-yl 4-(4-hydroxyphenyl)sulfonyloxybenzoate;propyl 4-(4-hydroxyphenyl)sulfonyloxybenzoate

C114H116O42S7 — CID 161065776

IUPACbutyl 4-(4-hydroxyphenyl)sulfonyloxybenzoate;ethyl 4-(4-hydroxyphenyl)sulfonyloxybenzoate;hexyl 2-(4-hydroxyphenyl)sulfonyloxybenzoate;methyl 4-(4-hydroxyphenyl)sulfonyloxybenzoate;2-methylpropyl 4-(4-hydroxyphenyl)sulfonyloxybenzoate;propan-2-yl 4-(4-hydroxyphenyl)sulfonyloxybenzoate;propyl 4-(4-hydroxyphenyl)sulfonyloxybenzoate
SMILESCC(C)COC(=O)c1ccc(OS(=O)(=O)c2ccc(O)cc2)cc1.CC(C)OC(=O)c1ccc(OS(=O)(=O)c2ccc(O)cc2)cc1.CCCCCCOC(=O)c1ccccc1OS(=O)(=O)c1ccc(O)cc1.CCCCOC(=O)c1ccc(OS(=O)(=O)c2ccc(O)cc2)cc1.CCCOC(=O)c1ccc(OS(=O)(=O)c2ccc(O)cc2)cc1.CCOC(=O)c1ccc(OS(=O)(=O)c2ccc(O)cc2)cc1.COC(=O)c1ccc(OS(=O)(=O)c2ccc(O)cc2)cc1
InChIInChI=1S/C19H22O6S.2C17H18O6S.2C16H16O6S.C15H14O6S.C14H12O6S/c1-2-3-4-7-14-24-19(21)17-8-5-6-9-18(17)25-26(22,23)16-12-10-15(20)11-13-16;1-12(2)11-22-17(19)13-3-7-15(8-4-13)23-24(20,21)16-9-5-14(18)6-10-16;1-2-3-12-22-17(19)13-4-8-15(9-5-13)23-24(20,21)16-10-6-14(18)7-11-16;1-11(2)21-16(18)12-3-7-14(8-4-12)22-23(19,20)15-9-5-13(17)6-10-15;1-2-11-21-16(18)12-3-7-14(8-4-12)22-23(19,20)15-9-5-13(17)6-10-15;1-2-20-15(17)11-3-7-13(8-4-11)21-22(18,19)14-9-5-12(16)6-10-14;1-19-14(16)10-2-6-12(7-3-10)20-21(17,18)13-8-4-11(15)5-9-13/h5-6,8-13,20H,2-4,7,14H2,1H3;3-10,12,18H,11H2,1-2H3;4-11,18H,2-3,12H2,1H3;3-11,17H,1-2H3;3-10,17H,2,11H2,1H3;3-10,16H,2H2,1H3;2-9,15H,1H3
InChIKeyUDZRJHNFOGUHAA-UHFFFAOYSA-N
MW2382.61 g/mol
LogP19.72
Rot. Bonds42

About butyl 4-(4-hydroxyphenyl)sulfonyloxybenzoate;ethyl 4-(4-hydroxyphenyl)sulfonyloxybenzoate;hexyl 2-(4-hydroxyphenyl)sulfonyloxybenzoate;methyl 4-(4-hydroxyphenyl)sulfonyloxybenzoate;2-methylpropyl 4-(4-hydroxyphenyl)sulfonyloxybenzoate;propan-2-yl 4-(4-hydroxyphenyl)sulfonyloxybenzoate;propyl 4-(4-hydroxyphenyl)sulfonyloxybenzoate

butyl 4-(4-hydroxyphenyl)sulfonyloxybenzoate;ethyl 4-(4-hydroxyphenyl)sulfonyloxybenzoate;hexyl 2-(4-hydroxyphenyl)sulfonyloxybenzoate;methyl 4-(4-hydroxyphenyl)sulfonyloxybenzoate;2-methylpropyl 4-(4-hydroxyphenyl)sulfonyloxybenzoate;propan-2-yl 4-(4-hydroxyphenyl)sulfonyloxybenzoate;propyl 4-(4-hydroxyphenyl)sulfonyloxybenzoate (PubChem CID 161065776) has the molecular formula C114H116O42S7 and a molecular weight of 2382.61 g/mol. Its IUPAC name is butyl 4-(4-hydroxyphenyl)sulfonyloxybenzoate;ethyl 4-(4-hydroxyphenyl)sulfonyloxybenzoate;hexyl 2-(4-hydroxyphenyl)sulfonyloxybenzoate;methyl 4-(4-hydroxyphenyl)sulfonyloxybenzoate;2-methylpropyl 4-(4-hydroxyphenyl)sulfonyloxybenzoate;propan-2-yl 4-(4-hydroxyphenyl)sulfonyloxybenzoate;propyl 4-(4-hydroxyphenyl)sulfonyloxybenzoate.

Molecular Properties

Compound Namebutyl 4-(4-hydroxyphenyl)sulfonyloxybenzoate;ethyl 4-(4-hydroxyphenyl)sulfonyloxybenzoate;hexyl 2-(4-hydroxyphenyl)sulfonyloxybenzoate;methyl 4-(4-hydroxyphenyl)sulfonyloxybenzoate;2-methylpropyl 4-(4-hydroxyphenyl)sulfonyloxybenzoate;propan-2-yl 4-(4-hydroxyphenyl)sulfonyloxybenzoate;propyl 4-(4-hydroxyphenyl)sulfonyloxybenzoate
PubChem CID161065776
Molecular FormulaC114H116O42S7
Molecular Weight2382.61 g/mol
Exact Mass2380.50
IUPAC Namebutyl 4-(4-hydroxyphenyl)sulfonyloxybenzoate;ethyl 4-(4-hydroxyphenyl)sulfonyloxybenzoate;hexyl 2-(4-hydroxyphenyl)sulfonyloxybenzoate;methyl 4-(4-hydroxyphenyl)sulfonyloxybenzoate;2-methylpropyl 4-(4-hydroxyphenyl)sulfonyloxybenzoate;propan-2-yl 4-(4-hydroxyphenyl)sulfonyloxybenzoate;propyl 4-(4-hydroxyphenyl)sulfonyloxybenzoate
SMILESCC(C)COC(=O)c1ccc(OS(=O)(=O)c2ccc(O)cc2)cc1.CC(C)OC(=O)c1ccc(OS(=O)(=O)c2ccc(O)cc2)cc1.CCCCCCOC(=O)c1ccccc1OS(=O)(=O)c1ccc(O)cc1.CCCCOC(=O)c1ccc(OS(=O)(=O)c2ccc(O)cc2)cc1.CCCOC(=O)c1ccc(OS(=O)(=O)c2ccc(O)cc2)cc1.CCOC(=O)c1ccc(OS(=O)(=O)c2ccc(O)cc2)cc1.COC(=O)c1ccc(OS(=O)(=O)c2ccc(O)cc2)cc1
InChIInChI=1S/C19H22O6S.2C17H18O6S.2C16H16O6S.C15H14O6S.C14H12O6S/c1-2-3-4-7-14-24-19(21)17-8-5-6-9-18(17)25-26(22,23)16-12-10-15(20)11-13-16;1-12(2)11-22-17(19)13-3-7-15(8-4-13)23-24(20,21)16-9-5-14(18)6-10-16;1-2-3-12-22-17(19)13-4-8-15(9-5-13)23-24(20,21)16-10-6-14(18)7-11-16;1-11(2)21-16(18)12-3-7-14(8-4-12)22-23(19,20)15-9-5-13(17)6-10-15;1-2-11-21-16(18)12-3-7-14(8-4-12)22-23(19,20)15-9-5-13(17)6-10-15;1-2-20-15(17)11-3-7-13(8-4-11)21-22(18,19)14-9-5-12(16)6-10-14;1-19-14(16)10-2-6-12(7-3-10)20-21(17,18)13-8-4-11(15)5-9-13/h5-6,8-13,20H,2-4,7,14H2,1H3;3-10,12,18H,11H2,1-2H3;4-11,18H,2-3,12H2,1H3;3-11,17H,1-2H3;3-10,17H,2,11H2,1H3;3-10,16H,2H2,1H3;2-9,15H,1H3
InChIKeyUDZRJHNFOGUHAA-UHFFFAOYSA-N
XLogP19.72
TPSA629.30 Ų
H-Bond Donors7
H-Bond Acceptors42
Rotatable Bonds42
Heavy Atoms163
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002382.61
LogP ≤ 519.72
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1042

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze butyl 4-(4-hydroxyphenyl)sulfonyloxybenzoate;ethyl 4-(4-hydroxyphenyl)sulfonyloxybenzoate;hexyl 2-(4-hydroxyphenyl)sulfonyloxybenzoate;methyl 4-(4-hydroxyphenyl)sulfonyloxybenzoate;2-methylpropyl 4-(4-hydroxyphenyl)sulfonyloxybenzoate;propan-2-yl 4-(4-hydroxyphenyl)sulfonyloxybenzoate;propyl 4-(4-hydroxyphenyl)sulfonyloxybenzoate with MolForge

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Related Compounds

butyl 2-hydroxybenzoate;propan-2-yl 4-hydroxybenzoate
CID 155166491
butyl 2-hydroxybenzoate;ethyl 2-hydroxybenzoate;hexyl 2-hydroxybenzoate;3-hydroxybenzoic acid;methyl 2-hydroxybenzoate;methyl 3-hydroxybenzoate;pentyl 2-hydroxybenzoate;propan-2-yl 2-hydroxybenzoate;propyl 2-hydroxybenzoate
CID 165064348
butyl 4-hydroxybenzoate;ethyl 4-hydroxybenzoate;propyl 4-hydroxybenzoate
CID 118197225
1-O-hexyl 4-O-(2-methylpropyl) benzene-1,4-dicarboxylate
CID 91737049
4-O-(2-methylpropyl) 1-O-tetradecyl benzene-1,4-dicarboxylate
CID 91735835
2-methylpropyl 4-hydroxybenzoate;propan-2-yl 4-hydroxybenzoate
CID 70155942
butyl 3,4-dihydroxy-5-methylbenzoate;ethyl 3,4-dihydroxy-5-methylbenzoate;methyl 3,4-dihydroxy-5-methylbenzoate;propan-2-yl 3,4,5-trihydroxybenzoate;propyl 3,4-dihydroxy-5-methylbenzoate
CID 162235155
dimethyl benzene-1,2-dicarboxylate;octadecyl benzoate
CID 69347362
1-O-methyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6424480
pentadecyl 4-hydroxybenzoate;tetradecyl 4-hydroxybenzoate
CID 161210354
2-O-nonyl 1-O-propyl benzene-1,2-dicarboxylate
CID 525243
butyl 2-[(4-hydroxybenzoyl)oxymethyl]benzoate
CID 11681436

Frequently Asked Questions

What is the IUPAC name of butyl 4-(4-hydroxyphenyl)sulfonyloxybenzoate;ethyl 4-(4-hydroxyphenyl)sulfonyloxybenzoate;hexyl 2-(4-hydroxyphenyl)sulfonyloxybenzoate;methyl 4-(4-hydroxyphenyl)sulfonyloxybenzoate;2-methylpropyl 4-(4-hydroxyphenyl)sulfonyloxybenzoate;propan-2-yl 4-(4-hydroxyphenyl)sulfonyloxybenzoate;propyl 4-(4-hydroxyphenyl)sulfonyloxybenzoate?
The IUPAC name of butyl 4-(4-hydroxyphenyl)sulfonyloxybenzoate;ethyl 4-(4-hydroxyphenyl)sulfonyloxybenzoate;hexyl 2-(4-hydroxyphenyl)sulfonyloxybenzoate;methyl 4-(4-hydroxyphenyl)sulfonyloxybenzoate;2-methylpropyl 4-(4-hydroxyphenyl)sulfonyloxybenzoate;propan-2-yl 4-(4-hydroxyphenyl)sulfonyloxybenzoate;propyl 4-(4-hydroxyphenyl)sulfonyloxybenzoate (CID 161065776) is butyl 4-(4-hydroxyphenyl)sulfonyloxybenzoate;ethyl 4-(4-hydroxyphenyl)sulfonyloxybenzoate;hexyl 2-(4-hydroxyphenyl)sulfonyloxybenzoate;methyl 4-(4-hydroxyphenyl)sulfonyloxybenzoate;2-methylpropyl 4-(4-hydroxyphenyl)sulfonyloxybenzoate;propan-2-yl 4-(4-hydroxyphenyl)sulfonyloxybenzoate;propyl 4-(4-hydroxyphenyl)sulfonyloxybenzoate.
What is the SMILES notation for butyl 4-(4-hydroxyphenyl)sulfonyloxybenzoate;ethyl 4-(4-hydroxyphenyl)sulfonyloxybenzoate;hexyl 2-(4-hydroxyphenyl)sulfonyloxybenzoate;methyl 4-(4-hydroxyphenyl)sulfonyloxybenzoate;2-methylpropyl 4-(4-hydroxyphenyl)sulfonyloxybenzoate;propan-2-yl 4-(4-hydroxyphenyl)sulfonyloxybenzoate;propyl 4-(4-hydroxyphenyl)sulfonyloxybenzoate?
The canonical SMILES for butyl 4-(4-hydroxyphenyl)sulfonyloxybenzoate;ethyl 4-(4-hydroxyphenyl)sulfonyloxybenzoate;hexyl 2-(4-hydroxyphenyl)sulfonyloxybenzoate;methyl 4-(4-hydroxyphenyl)sulfonyloxybenzoate;2-methylpropyl 4-(4-hydroxyphenyl)sulfonyloxybenzoate;propan-2-yl 4-(4-hydroxyphenyl)sulfonyloxybenzoate;propyl 4-(4-hydroxyphenyl)sulfonyloxybenzoate is CC(C)COC(=O)c1ccc(OS(=O)(=O)c2ccc(O)cc2)cc1.CC(C)OC(=O)c1ccc(OS(=O)(=O)c2ccc(O)cc2)cc1.CCCCCCOC(=O)c1ccccc1OS(=O)(=O)c1ccc(O)cc1.CCCCOC(=O)c1ccc(OS(=O)(=O)c2ccc(O)cc2)cc1.CCCOC(=O)c1ccc(OS(=O)(=O)c2ccc(O)cc2)cc1.CCOC(=O)c1ccc(OS(=O)(=O)c2ccc(O)cc2)cc1.COC(=O)c1ccc(OS(=O)(=O)c2ccc(O)cc2)cc1.
What is the InChIKey of butyl 4-(4-hydroxyphenyl)sulfonyloxybenzoate;ethyl 4-(4-hydroxyphenyl)sulfonyloxybenzoate;hexyl 2-(4-hydroxyphenyl)sulfonyloxybenzoate;methyl 4-(4-hydroxyphenyl)sulfonyloxybenzoate;2-methylpropyl 4-(4-hydroxyphenyl)sulfonyloxybenzoate;propan-2-yl 4-(4-hydroxyphenyl)sulfonyloxybenzoate;propyl 4-(4-hydroxyphenyl)sulfonyloxybenzoate?
The InChIKey is UDZRJHNFOGUHAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O6S.2C17H18O6S.2C16H16O6S.C15H14O6S.C14H12O6S/c1-2-3-4-7-14-24-19(21)17-8-5-6-9-18(17)25-26(22,23)16-12-10-15(20)11-13-16;1-12(2)11-22-17(19)13-3-7-15(8-4-13)23-24(20,21)16-9-5-14(18)6-10-16;1-2-3-12-22-17(19)13-4-8-15(9-5-13)23-24(20,21)16-10-6-14(18)7-11-16;1-11(2)21-16(18)12-3-7-14(8-4-12)22-23(19,20)15-9-5-13(17)6-10-15;1-2-11-21-16(18)12-3-7-14(8-4-12)22-23(19,20)15-9-5-13(17)6-10-15;1-2-20-15(17)11-3-7-13(8-4-11)21-22(18,19)14-9-5-12(16)6-10-14;1-19-14(16)10-2-6-12(7-3-10)20-21(17,18)13-8-4-11(15)5-9-13/h5-6,8-13,20H,2-4,7,14H2,1H3;3-10,12,18H,11H2,1-2H3;4-11,18H,2-3,12H2,1H3;3-11,17H,1-2H3;3-10,17H,2,11H2,1H3;3-10,16H,2H2,1H3;2-9,15H,1H3.
What are the key properties of butyl 4-(4-hydroxyphenyl)sulfonyloxybenzoate;ethyl 4-(4-hydroxyphenyl)sulfonyloxybenzoate;hexyl 2-(4-hydroxyphenyl)sulfonyloxybenzoate;methyl 4-(4-hydroxyphenyl)sulfonyloxybenzoate;2-methylpropyl 4-(4-hydroxyphenyl)sulfonyloxybenzoate;propan-2-yl 4-(4-hydroxyphenyl)sulfonyloxybenzoate;propyl 4-(4-hydroxyphenyl)sulfonyloxybenzoate?
butyl 4-(4-hydroxyphenyl)sulfonyloxybenzoate;ethyl 4-(4-hydroxyphenyl)sulfonyloxybenzoate;hexyl 2-(4-hydroxyphenyl)sulfonyloxybenzoate;methyl 4-(4-hydroxyphenyl)sulfonyloxybenzoate;2-methylpropyl 4-(4-hydroxyphenyl)sulfonyloxybenzoate;propan-2-yl 4-(4-hydroxyphenyl)sulfonyloxybenzoate;propyl 4-(4-hydroxyphenyl)sulfonyloxybenzoate has a molecular weight of 2382.61 g/mol, XLogP of 19.72, 42 rotatable bonds, 7 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-(4-hydroxyphenyl)sulfonyloxybenzoate;ethyl 4-(4-hydroxyphenyl)sulfonyloxybenzoate;hexyl 2-(4-hydroxyphenyl)sulfonyloxybenzoate;methyl 4-(4-hydroxyphenyl)sulfonyloxybenzoate;2-methylpropyl 4-(4-hydroxyphenyl)sulfonyloxybenzoate;propan-2-yl 4-(4-hydroxyphenyl)sulfonyloxybenzoate;propyl 4-(4-hydroxyphenyl)sulfonyloxybenzoate is sourced from PubChem (CID 161065776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).