tert-butyl 2-[2-[3-(4-methylphenyl)sulfonyloxypropyl]cyclopropyl]benzoate

C24H30O5S — CID 166561028

IUPACtert-butyl 2-[2-[3-(4-methylphenyl)sulfonyloxypropyl]cyclopropyl]benzoate
SMILESCc1ccc(S(=O)(=O)OCCCC2CC2c2ccccc2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C24H30O5S/c1-17-11-13-19(14-12-17)30(26,27)28-15-7-8-18-16-22(18)20-9-5-6-10-21(20)23(25)29-24(2,3)4/h5-6,9-14,18,22H,7-8,15-16H2,1-4H3
InChIKeyWXJVPPLWOWWCPW-UHFFFAOYSA-N
MW430.57 g/mol
LogP5.24
Rot. Bonds8

About tert-butyl 2-[2-[3-(4-methylphenyl)sulfonyloxypropyl]cyclopropyl]benzoate

tert-butyl 2-[2-[3-(4-methylphenyl)sulfonyloxypropyl]cyclopropyl]benzoate (PubChem CID 166561028) has the molecular formula C24H30O5S and a molecular weight of 430.57 g/mol. Its IUPAC name is tert-butyl 2-[2-[3-(4-methylphenyl)sulfonyloxypropyl]cyclopropyl]benzoate.

Molecular Properties

Compound Nametert-butyl 2-[2-[3-(4-methylphenyl)sulfonyloxypropyl]cyclopropyl]benzoate
PubChem CID166561028
Molecular FormulaC24H30O5S
Molecular Weight430.57 g/mol
Exact Mass430.18
IUPAC Nametert-butyl 2-[2-[3-(4-methylphenyl)sulfonyloxypropyl]cyclopropyl]benzoate
SMILESCc1ccc(S(=O)(=O)OCCCC2CC2c2ccccc2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C24H30O5S/c1-17-11-13-19(14-12-17)30(26,27)28-15-7-8-18-16-22(18)20-9-5-6-10-21(20)23(25)29-24(2,3)4/h5-6,9-14,18,22H,7-8,15-16H2,1-4H3
InChIKeyWXJVPPLWOWWCPW-UHFFFAOYSA-N
XLogP5.24
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.57
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]propyl 4-methylbenzenesulfonate
CID 133053457
3-(oxiran-2-yl)propyl 4-methylbenzenesulfonate
CID 15312722
tert-butyl 5-fluoro-2-[5-(4-methylphenyl)sulfonyloxypentyl]benzoate
CID 166524823
ditert-butyl 2-methyl-2-[5-(4-methylphenyl)sulfonyloxypentyl]propanedioate
CID 66553913
tert-butyl 2-methyl-2-[5-(4-methylphenyl)sulfonyloxypentoxy]propanoate
CID 166524623
tert-butyl 3-[4-(4-methylphenyl)sulfonyloxybutoxy]propanoate
CID 166524692
tert-butyl 2-[3-[3-(4-methylphenyl)sulfonyloxypropoxy]propoxy]acetate
CID 126619968
tert-butyl 4,4-difluoro-2-[3-(4-methylphenyl)sulfonyloxypropyl]pyrrolidine-1-carboxylate
CID 123284066
9-(3-methyl-3,4-dihydro-2H-chromen-4-yl)nonyl 4-methylbenzenesulfonate
CID 154449361
tert-butyl 3-[2-(4-methylphenyl)sulfonyloxyethoxy]cyclobutane-1-carboxylate
CID 134129818
5-[(1R,2S)-2-decylcyclopropyl]pentyl 4-methylbenzenesulfonate
CID 10916844
5-[(2-methylpropan-2-yl)oxy]pentyl 4-methylbenzenesulfonate
CID 21424144

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[3-(4-methylphenyl)sulfonyloxypropyl]cyclopropyl]benzoate?
The IUPAC name of tert-butyl 2-[2-[3-(4-methylphenyl)sulfonyloxypropyl]cyclopropyl]benzoate (CID 166561028) is tert-butyl 2-[2-[3-(4-methylphenyl)sulfonyloxypropyl]cyclopropyl]benzoate.
What is the SMILES notation for tert-butyl 2-[2-[3-(4-methylphenyl)sulfonyloxypropyl]cyclopropyl]benzoate?
The canonical SMILES for tert-butyl 2-[2-[3-(4-methylphenyl)sulfonyloxypropyl]cyclopropyl]benzoate is Cc1ccc(S(=O)(=O)OCCCC2CC2c2ccccc2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 2-[2-[3-(4-methylphenyl)sulfonyloxypropyl]cyclopropyl]benzoate?
The InChIKey is WXJVPPLWOWWCPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30O5S/c1-17-11-13-19(14-12-17)30(26,27)28-15-7-8-18-16-22(18)20-9-5-6-10-21(20)23(25)29-24(2,3)4/h5-6,9-14,18,22H,7-8,15-16H2,1-4H3.
What are the key properties of tert-butyl 2-[2-[3-(4-methylphenyl)sulfonyloxypropyl]cyclopropyl]benzoate?
tert-butyl 2-[2-[3-(4-methylphenyl)sulfonyloxypropyl]cyclopropyl]benzoate has a molecular weight of 430.57 g/mol, XLogP of 5.24, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[3-(4-methylphenyl)sulfonyloxypropyl]cyclopropyl]benzoate is sourced from PubChem (CID 166561028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).