4-(4-tert-butylbenzoyl)oxy-2,6-dicyclopentylbenzenesulfonate

C27H33O5S- — CID 140708478

IUPAC4-(4-tert-butylbenzoyl)oxy-2,6-dicyclopentylbenzenesulfonate
SMILESCC(C)(C)c1ccc(C(=O)Oc2cc(C3CCCC3)c(S(=O)(=O)[O-])c(C3CCCC3)c2)cc1
InChIInChI=1S/C27H34O5S/c1-27(2,3)21-14-12-20(13-15-21)26(28)32-22-16-23(18-8-4-5-9-18)25(33(29,30)31)24(17-22)19-10-6-7-11-19/h12-19H,4-11H2,1-3H3,(H,29,30,31)/p-1
InChIKeyYSFWRRRBXPYABA-UHFFFAOYSA-M
MW469.62 g/mol
LogP6.42
Rot. Bonds5

About 4-(4-tert-butylbenzoyl)oxy-2,6-dicyclopentylbenzenesulfonate

4-(4-tert-butylbenzoyl)oxy-2,6-dicyclopentylbenzenesulfonate (PubChem CID 140708478) has the molecular formula C27H33O5S- and a molecular weight of 469.62 g/mol. Its IUPAC name is 4-(4-tert-butylbenzoyl)oxy-2,6-dicyclopentylbenzenesulfonate.

Molecular Properties

Compound Name4-(4-tert-butylbenzoyl)oxy-2,6-dicyclopentylbenzenesulfonate
PubChem CID140708478
Molecular FormulaC27H33O5S-
Molecular Weight469.62 g/mol
Exact Mass469.21
IUPAC Name4-(4-tert-butylbenzoyl)oxy-2,6-dicyclopentylbenzenesulfonate
SMILESCC(C)(C)c1ccc(C(=O)Oc2cc(C3CCCC3)c(S(=O)(=O)[O-])c(C3CCCC3)c2)cc1
InChIInChI=1S/C27H34O5S/c1-27(2,3)21-14-12-20(13-15-21)26(28)32-22-16-23(18-8-4-5-9-18)25(33(29,30)31)24(17-22)19-10-6-7-11-19/h12-19H,4-11H2,1-3H3,(H,29,30,31)/p-1
InChIKeyYSFWRRRBXPYABA-UHFFFAOYSA-M
XLogP6.42
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.62
LogP ≤ 56.42
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-(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
2,3,5,6-Tetrafluoro-4-[4-methyl-2,6-di(propan-2-yl)benzoyl]oxybenzenesulfonate
CID 140660530
4-Benzoyloxy-2,3,5-trifluoro-6-prop-1-en-2-ylbenzenesulfonic acid
CID 174331786
2,3,5,6-Tetrafluoro-4-[2,4,6-tris(2-methylbutan-2-yl)benzoyl]oxybenzenesulfonate
CID 176603443
2,3,5,6-Tetrafluoro-4-(2,4,6-tritert-butylbenzoyl)oxybenzenesulfonate
CID 176604017
2,3,5,6-Tetrafluoro-4-(2,4,6-tricyclopentylbenzoyl)oxybenzenesulfonate
CID 176604835
2,3-Difluoro-6-propan-2-yl-4-(2,3,5-triiodobenzoyl)oxybenzenesulfonate
CID 176605049
2,3,5,6-Tetrafluoro-4-[2,4,6-tri(propan-2-yl)benzoyl]oxybenzenesulfonate
CID 176605266
5-Methyl-2-propan-2-yl-4-[3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethyl)benzoyl]oxybenzenesulfonate
CID 177111209
4-[4-Fluoro-3-(1-propan-2-ylcyclopentyl)oxybenzoyl]oxybenzenesulfonate
CID 177111329
4-[3,4-Difluoro-5-(1-propan-2-ylcyclopentyl)oxybenzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate
CID 177112081

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylbenzoyl)oxy-2,6-dicyclopentylbenzenesulfonate?
The IUPAC name of 4-(4-tert-butylbenzoyl)oxy-2,6-dicyclopentylbenzenesulfonate (CID 140708478) is 4-(4-tert-butylbenzoyl)oxy-2,6-dicyclopentylbenzenesulfonate.
What is the SMILES notation for 4-(4-tert-butylbenzoyl)oxy-2,6-dicyclopentylbenzenesulfonate?
The canonical SMILES for 4-(4-tert-butylbenzoyl)oxy-2,6-dicyclopentylbenzenesulfonate is CC(C)(C)c1ccc(C(=O)Oc2cc(C3CCCC3)c(S(=O)(=O)[O-])c(C3CCCC3)c2)cc1.
What is the InChIKey of 4-(4-tert-butylbenzoyl)oxy-2,6-dicyclopentylbenzenesulfonate?
The InChIKey is YSFWRRRBXPYABA-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H34O5S/c1-27(2,3)21-14-12-20(13-15-21)26(28)32-22-16-23(18-8-4-5-9-18)25(33(29,30)31)24(17-22)19-10-6-7-11-19/h12-19H,4-11H2,1-3H3,(H,29,30,31)/p-1.
What are the key properties of 4-(4-tert-butylbenzoyl)oxy-2,6-dicyclopentylbenzenesulfonate?
4-(4-tert-butylbenzoyl)oxy-2,6-dicyclopentylbenzenesulfonate has a molecular weight of 469.62 g/mol, XLogP of 6.42, 5 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-2,6-dicyclopentylbenzenesulfonate is sourced from PubChem (CID 140708478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).