4-[3,5-di(propan-2-yl)benzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate

C23H29O5S- — CID 140708469

IUPAC4-[3,5-di(propan-2-yl)benzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate
SMILESCc1cc(S(=O)(=O)[O-])c(C(C)C)cc1OC(=O)c1cc(C(C)C)cc(C(C)C)c1
InChIInChI=1S/C23H30O5S/c1-13(2)17-9-18(14(3)4)11-19(10-17)23(24)28-21-12-20(15(5)6)22(8-16(21)7)29(25,26)27/h8-15H,1-7H3,(H,25,26,27)/p-1
InChIKeyFOPVMIMVJRQSQC-UHFFFAOYSA-M
MW417.55 g/mol
LogP5.49
Rot. Bonds6

About 4-[3,5-di(propan-2-yl)benzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate

4-[3,5-di(propan-2-yl)benzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate (PubChem CID 140708469) has the molecular formula C23H29O5S- and a molecular weight of 417.55 g/mol. Its IUPAC name is 4-[3,5-di(propan-2-yl)benzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate.

Molecular Properties

Compound Name4-[3,5-di(propan-2-yl)benzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate
PubChem CID140708469
Molecular FormulaC23H29O5S-
Molecular Weight417.55 g/mol
Exact Mass417.17
IUPAC Name4-[3,5-di(propan-2-yl)benzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate
SMILESCc1cc(S(=O)(=O)[O-])c(C(C)C)cc1OC(=O)c1cc(C(C)C)cc(C(C)C)c1
InChIInChI=1S/C23H30O5S/c1-13(2)17-9-18(14(3)4)11-19(10-17)23(24)28-21-12-20(15(5)6)22(8-16(21)7)29(25,26)27/h8-15H,1-7H3,(H,25,26,27)/p-1
InChIKeyFOPVMIMVJRQSQC-UHFFFAOYSA-M
XLogP5.49
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.55
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(2,3-diiodobenzoyl)oxy-5-methyl-2-propan-2-ylbenzenesulfonate
CID 170530917
4-[4-(4-iodobenzoyl)oxybutanoyloxy]-5-methyl-2-propan-2-ylbenzenesulfonate
CID 170531050
4-[2-[3,5-bis(2-hydroxypropan-2-yl)phenoxy]acetyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate
CID 164731940
4-acetamido-5-methyl-2-propan-2-ylbenzenesulfonate
CID 177277130
5-methyl-4-(2,3,4,5,6-pentaiodobenzoyl)oxy-2-propan-2-ylbenzenesulfonic acid
CID 170531373
5-methyl-2-propan-2-yl-4-(2,3,5,6-tetrabromobenzoyl)oxybenzenesulfonic acid
CID 156666433
4-(15,16-dimethyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl)oxy-5-methyl-2-propan-2-ylbenzenesulfonate
CID 176879737
4-[2-(2-fluoro-4-hydroxy-6-iodophenoxy)acetyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate
CID 170531449
4-azaniumyl-5-methyl-2-propan-2-ylbenzenesulfonate
CID 4609054
5-methyl-2-propan-2-yl-4-(2,3,4-triiodobenzoyl)oxybenzenesulfonic acid
CID 170531041
4-(3,5-ditert-butylbenzoyl)oxy-2,5-di(propan-2-yl)benzenesulfonic acid
CID 170530100
5-methyl-2-propan-2-yl-4-(2,3,5-triiodophenyl)sulfonyloxybenzenesulfonate
CID 176636680

Frequently Asked Questions

What is the IUPAC name of 4-[3,5-di(propan-2-yl)benzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate?
The IUPAC name of 4-[3,5-di(propan-2-yl)benzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate (CID 140708469) is 4-[3,5-di(propan-2-yl)benzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate.
What is the SMILES notation for 4-[3,5-di(propan-2-yl)benzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate?
The canonical SMILES for 4-[3,5-di(propan-2-yl)benzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate is Cc1cc(S(=O)(=O)[O-])c(C(C)C)cc1OC(=O)c1cc(C(C)C)cc(C(C)C)c1.
What is the InChIKey of 4-[3,5-di(propan-2-yl)benzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate?
The InChIKey is FOPVMIMVJRQSQC-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H30O5S/c1-13(2)17-9-18(14(3)4)11-19(10-17)23(24)28-21-12-20(15(5)6)22(8-16(21)7)29(25,26)27/h8-15H,1-7H3,(H,25,26,27)/p-1.
What are the key properties of 4-[3,5-di(propan-2-yl)benzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate?
4-[3,5-di(propan-2-yl)benzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate has a molecular weight of 417.55 g/mol, XLogP of 5.49, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-di(propan-2-yl)benzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate is sourced from PubChem (CID 140708469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).