4-[4-(cyclohexen-1-yl)benzoyl]oxy-2,5-di(propan-2-yl)benzenesulfonic acid

C25H30O5S — CID 134239658

IUPAC4-[4-(cyclohexen-1-yl)benzoyl]oxy-2,5-di(propan-2-yl)benzenesulfonic acid
SMILESCC(C)c1cc(S(=O)(=O)O)c(C(C)C)cc1OC(=O)c1ccc(C2=CCCCC2)cc1
InChIInChI=1S/C25H30O5S/c1-16(2)21-15-24(31(27,28)29)22(17(3)4)14-23(21)30-25(26)20-12-10-19(11-13-20)18-8-6-5-7-9-18/h8,10-17H,5-7,9H2,1-4H3,(H,27,28,29)
InChIKeyMSRRCKHYAXIXGF-UHFFFAOYSA-N
MW442.58 g/mol
LogP6.36
Rot. Bonds6

About 4-[4-(cyclohexen-1-yl)benzoyl]oxy-2,5-di(propan-2-yl)benzenesulfonic acid

4-[4-(cyclohexen-1-yl)benzoyl]oxy-2,5-di(propan-2-yl)benzenesulfonic acid (PubChem CID 134239658) has the molecular formula C25H30O5S and a molecular weight of 442.58 g/mol. Its IUPAC name is 4-[4-(cyclohexen-1-yl)benzoyl]oxy-2,5-di(propan-2-yl)benzenesulfonic acid.

Molecular Properties

Compound Name4-[4-(cyclohexen-1-yl)benzoyl]oxy-2,5-di(propan-2-yl)benzenesulfonic acid
PubChem CID134239658
Molecular FormulaC25H30O5S
Molecular Weight442.58 g/mol
Exact Mass442.18
IUPAC Name4-[4-(cyclohexen-1-yl)benzoyl]oxy-2,5-di(propan-2-yl)benzenesulfonic acid
SMILESCC(C)c1cc(S(=O)(=O)O)c(C(C)C)cc1OC(=O)c1ccc(C2=CCCCC2)cc1
InChIInChI=1S/C25H30O5S/c1-16(2)21-15-24(31(27,28)29)22(17(3)4)14-23(21)30-25(26)20-12-10-19(11-13-20)18-8-6-5-7-9-18/h8,10-17H,5-7,9H2,1-4H3,(H,27,28,29)
InChIKeyMSRRCKHYAXIXGF-UHFFFAOYSA-N
XLogP6.36
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.58
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(3,5-ditert-butylbenzoyl)oxy-2,5-di(propan-2-yl)benzenesulfonic acid
CID 170530100
5-methyl-2-propan-2-yl-4-(2,3,4-triiodophenoxy)carbonylbenzenesulfonic acid
CID 176623747
5-methyl-4-(2,3,4,5,6-pentaiodobenzoyl)oxy-2-propan-2-ylbenzenesulfonic acid
CID 170531373
5-methyl-2-propan-2-yl-4-(2,3,4-triiodobenzoyl)oxybenzenesulfonic acid
CID 170531041
5-methyl-2-propan-2-yl-4-(2,3,5,6-tetrabromobenzoyl)oxybenzenesulfonic acid
CID 156666433
5-methyl-2-propan-2-yl-4-(2,4,6-tricyclohexylbenzoyl)oxybenzenesulfonic acid
CID 130261073
[4-[(1E)-cycloocten-1-yl]phenyl]-phenylmethanone
CID 101228026
(5-methyl-2-propan-2-ylphenyl) 4-(difluoromethoxy)benzoate
CID 2461110
(4-chloro-5-methyl-2-propan-2-ylphenyl) 4-(dimethylsulfamoyl)benzoate
CID 18280867
4-[3,5-di(propan-2-yl)benzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate
CID 140708469
4-benzoyloxy-3-propan-2-ylbenzene-1,2-disulfonic acid
CID 154397631
(4-chloro-5-methyl-2-propan-2-ylphenyl) 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 18272285

Frequently Asked Questions

What is the IUPAC name of 4-[4-(cyclohexen-1-yl)benzoyl]oxy-2,5-di(propan-2-yl)benzenesulfonic acid?
The IUPAC name of 4-[4-(cyclohexen-1-yl)benzoyl]oxy-2,5-di(propan-2-yl)benzenesulfonic acid (CID 134239658) is 4-[4-(cyclohexen-1-yl)benzoyl]oxy-2,5-di(propan-2-yl)benzenesulfonic acid.
What is the SMILES notation for 4-[4-(cyclohexen-1-yl)benzoyl]oxy-2,5-di(propan-2-yl)benzenesulfonic acid?
The canonical SMILES for 4-[4-(cyclohexen-1-yl)benzoyl]oxy-2,5-di(propan-2-yl)benzenesulfonic acid is CC(C)c1cc(S(=O)(=O)O)c(C(C)C)cc1OC(=O)c1ccc(C2=CCCCC2)cc1.
What is the InChIKey of 4-[4-(cyclohexen-1-yl)benzoyl]oxy-2,5-di(propan-2-yl)benzenesulfonic acid?
The InChIKey is MSRRCKHYAXIXGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30O5S/c1-16(2)21-15-24(31(27,28)29)22(17(3)4)14-23(21)30-25(26)20-12-10-19(11-13-20)18-8-6-5-7-9-18/h8,10-17H,5-7,9H2,1-4H3,(H,27,28,29).
What are the key properties of 4-[4-(cyclohexen-1-yl)benzoyl]oxy-2,5-di(propan-2-yl)benzenesulfonic acid?
4-[4-(cyclohexen-1-yl)benzoyl]oxy-2,5-di(propan-2-yl)benzenesulfonic acid has a molecular weight of 442.58 g/mol, XLogP of 6.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(cyclohexen-1-yl)benzoyl]oxy-2,5-di(propan-2-yl)benzenesulfonic acid is sourced from PubChem (CID 134239658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).