4-(4-tert-butylbenzoyl)oxy-5-methyl-2-propan-2-ylbenzenesulfonate

C21H25O5S- — CID 140708496

IUPAC4-(4-tert-butylbenzoyl)oxy-5-methyl-2-propan-2-ylbenzenesulfonate
SMILESCc1cc(S(=O)(=O)[O-])c(C(C)C)cc1OC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H26O5S/c1-13(2)17-12-18(14(3)11-19(17)27(23,24)25)26-20(22)15-7-9-16(10-8-15)21(4,5)6/h7-13H,1-6H3,(H,23,24,25)/p-1
InChIKeyKWFOPIHIEQFXTG-UHFFFAOYSA-M
MW389.49 g/mol
LogP4.54
Rot. Bonds4

About 4-(4-tert-butylbenzoyl)oxy-5-methyl-2-propan-2-ylbenzenesulfonate

4-(4-tert-butylbenzoyl)oxy-5-methyl-2-propan-2-ylbenzenesulfonate (PubChem CID 140708496) has the molecular formula C21H25O5S- and a molecular weight of 389.49 g/mol. Its IUPAC name is 4-(4-tert-butylbenzoyl)oxy-5-methyl-2-propan-2-ylbenzenesulfonate.

Molecular Properties

Compound Name4-(4-tert-butylbenzoyl)oxy-5-methyl-2-propan-2-ylbenzenesulfonate
PubChem CID140708496
Molecular FormulaC21H25O5S-
Molecular Weight389.49 g/mol
Exact Mass389.14
IUPAC Name4-(4-tert-butylbenzoyl)oxy-5-methyl-2-propan-2-ylbenzenesulfonate
SMILESCc1cc(S(=O)(=O)[O-])c(C(C)C)cc1OC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H26O5S/c1-13(2)17-12-18(14(3)11-19(17)27(23,24)25)26-20(22)15-7-9-16(10-8-15)21(4,5)6/h7-13H,1-6H3,(H,23,24,25)/p-1
InChIKeyKWFOPIHIEQFXTG-UHFFFAOYSA-M
XLogP4.54
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.49
LogP ≤ 54.54
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

2-Isopropyl-5-methylphenyl benzoate
CID 11345820
Sodium benzoyloxybenzene-4-sulfonate
CID 23675113
(5-Methyl-2-propan-2-ylphenyl) 4-methylbenzoate
CID 835555
5-Isopropyl-2-methylphenyl benzoate
CID 836527
2-Isopropyl-5-methylphenyl 4-tert-butylbenzoate
CID 1725725
Methyl 2-(fluorosulfonyl)-4'-methoxy-[1,1'-biphenyl]-4-carboxylate
CID 171990088
4-(4-Butan-2-ylbenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate
CID 58364160
4-(4-Butan-2-ylbenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonic acid
CID 58364161
4-Benzoyloxy-2,3,5-trifluoro-6-prop-1-en-2-ylbenzenesulfonic acid
CID 174331786
3-Fluoro-6-(2-propan-2-ylphenoxy)carbonylbenzene-1,2-disulfonic acid
CID 174709135
2,3,5,6-Tetrafluoro-4-(2,4,6-tritert-butylbenzoyl)oxybenzenesulfonate
CID 176604017
2,3-Difluoro-6-propan-2-yl-4-(2,3,5-triiodobenzoyl)oxybenzenesulfonate
CID 176605049

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylbenzoyl)oxy-5-methyl-2-propan-2-ylbenzenesulfonate?
The IUPAC name of 4-(4-tert-butylbenzoyl)oxy-5-methyl-2-propan-2-ylbenzenesulfonate (CID 140708496) is 4-(4-tert-butylbenzoyl)oxy-5-methyl-2-propan-2-ylbenzenesulfonate.
What is the SMILES notation for 4-(4-tert-butylbenzoyl)oxy-5-methyl-2-propan-2-ylbenzenesulfonate?
The canonical SMILES for 4-(4-tert-butylbenzoyl)oxy-5-methyl-2-propan-2-ylbenzenesulfonate is Cc1cc(S(=O)(=O)[O-])c(C(C)C)cc1OC(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 4-(4-tert-butylbenzoyl)oxy-5-methyl-2-propan-2-ylbenzenesulfonate?
The InChIKey is KWFOPIHIEQFXTG-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H26O5S/c1-13(2)17-12-18(14(3)11-19(17)27(23,24)25)26-20(22)15-7-9-16(10-8-15)21(4,5)6/h7-13H,1-6H3,(H,23,24,25)/p-1.
What are the key properties of 4-(4-tert-butylbenzoyl)oxy-5-methyl-2-propan-2-ylbenzenesulfonate?
4-(4-tert-butylbenzoyl)oxy-5-methyl-2-propan-2-ylbenzenesulfonate has a molecular weight of 389.49 g/mol, XLogP of 4.54, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylbenzoyl)oxy-5-methyl-2-propan-2-ylbenzenesulfonate is sourced from PubChem (CID 140708496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).