4-(4-tert-butyl-2-propan-2-ylbenzoyl)oxy-2,6-dicyclopentylbenzenesulfonate

C30H39O5S- — CID 140770668

IUPAC4-(4-tert-butyl-2-propan-2-ylbenzoyl)oxy-2,6-dicyclopentylbenzenesulfonate
SMILESCC(C)c1cc(C(C)(C)C)ccc1C(=O)Oc1cc(C2CCCC2)c(S(=O)(=O)[O-])c(C2CCCC2)c1
InChIInChI=1S/C30H40O5S/c1-19(2)25-16-22(30(3,4)5)14-15-24(25)29(31)35-23-17-26(20-10-6-7-11-20)28(36(32,33)34)27(18-23)21-12-8-9-13-21/h14-21H,6-13H2,1-5H3,(H,32,33,34)/p-1
InChIKeyRBCPNLHSVIDFPG-UHFFFAOYSA-M
MW511.70 g/mol
LogP7.55
Rot. Bonds6

About 4-(4-tert-butyl-2-propan-2-ylbenzoyl)oxy-2,6-dicyclopentylbenzenesulfonate

4-(4-tert-butyl-2-propan-2-ylbenzoyl)oxy-2,6-dicyclopentylbenzenesulfonate (PubChem CID 140770668) has the molecular formula C30H39O5S- and a molecular weight of 511.70 g/mol. Its IUPAC name is 4-(4-tert-butyl-2-propan-2-ylbenzoyl)oxy-2,6-dicyclopentylbenzenesulfonate.

Molecular Properties

Compound Name4-(4-tert-butyl-2-propan-2-ylbenzoyl)oxy-2,6-dicyclopentylbenzenesulfonate
PubChem CID140770668
Molecular FormulaC30H39O5S-
Molecular Weight511.70 g/mol
Exact Mass511.25
IUPAC Name4-(4-tert-butyl-2-propan-2-ylbenzoyl)oxy-2,6-dicyclopentylbenzenesulfonate
SMILESCC(C)c1cc(C(C)(C)C)ccc1C(=O)Oc1cc(C2CCCC2)c(S(=O)(=O)[O-])c(C2CCCC2)c1
InChIInChI=1S/C30H40O5S/c1-19(2)25-16-22(30(3,4)5)14-15-24(25)29(31)35-23-17-26(20-10-6-7-11-20)28(36(32,33)34)27(18-23)21-12-8-9-13-21/h14-21H,6-13H2,1-5H3,(H,32,33,34)/p-1
InChIKeyRBCPNLHSVIDFPG-UHFFFAOYSA-M
XLogP7.55
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.70
LogP ≤ 57.55
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
2,3,5,6-Tetrafluoro-4-[4-methyl-2,6-di(propan-2-yl)benzoyl]oxybenzenesulfonic acid
CID 89752644
2,3,5,6-Tetrafluoro-4-[4-methyl-2,6-di(propan-2-yl)benzoyl]oxybenzenesulfonate
CID 140660530
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
4-[2,5-Bis(1-adamantyl)benzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate
CID 176604810
2,3,5,6-Tetrafluoro-4-(2,4,6-tricyclopentylbenzoyl)oxybenzenesulfonate
CID 176604835
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
4-[4-Fluoro-3-(1-propan-2-ylcyclopentyl)oxybenzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate
CID 177112256

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butyl-2-propan-2-ylbenzoyl)oxy-2,6-dicyclopentylbenzenesulfonate?
The IUPAC name of 4-(4-tert-butyl-2-propan-2-ylbenzoyl)oxy-2,6-dicyclopentylbenzenesulfonate (CID 140770668) is 4-(4-tert-butyl-2-propan-2-ylbenzoyl)oxy-2,6-dicyclopentylbenzenesulfonate.
What is the SMILES notation for 4-(4-tert-butyl-2-propan-2-ylbenzoyl)oxy-2,6-dicyclopentylbenzenesulfonate?
The canonical SMILES for 4-(4-tert-butyl-2-propan-2-ylbenzoyl)oxy-2,6-dicyclopentylbenzenesulfonate is CC(C)c1cc(C(C)(C)C)ccc1C(=O)Oc1cc(C2CCCC2)c(S(=O)(=O)[O-])c(C2CCCC2)c1.
What is the InChIKey of 4-(4-tert-butyl-2-propan-2-ylbenzoyl)oxy-2,6-dicyclopentylbenzenesulfonate?
The InChIKey is RBCPNLHSVIDFPG-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H40O5S/c1-19(2)25-16-22(30(3,4)5)14-15-24(25)29(31)35-23-17-26(20-10-6-7-11-20)28(36(32,33)34)27(18-23)21-12-8-9-13-21/h14-21H,6-13H2,1-5H3,(H,32,33,34)/p-1.
What are the key properties of 4-(4-tert-butyl-2-propan-2-ylbenzoyl)oxy-2,6-dicyclopentylbenzenesulfonate?
4-(4-tert-butyl-2-propan-2-ylbenzoyl)oxy-2,6-dicyclopentylbenzenesulfonate has a molecular weight of 511.70 g/mol, XLogP of 7.55, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butyl-2-propan-2-ylbenzoyl)oxy-2,6-dicyclopentylbenzenesulfonate is sourced from PubChem (CID 140770668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).