methyl 1-[4-(4-methylsulfonyloxybutyl)phenoxy]cyclopentane-1-carboxylate

C18H26O6S — CID 58857422

IUPACmethyl 1-[4-(4-methylsulfonyloxybutyl)phenoxy]cyclopentane-1-carboxylate
SMILESCOC(=O)C1(Oc2ccc(CCCCOS(C)(=O)=O)cc2)CCCC1
InChIInChI=1S/C18H26O6S/c1-22-17(19)18(12-4-5-13-18)24-16-10-8-15(9-11-16)7-3-6-14-23-25(2,20)21/h8-11H,3-7,12-14H2,1-2H3
InChIKeyXFUMWUVOAAVYDF-UHFFFAOYSA-N
MW370.47 g/mol
LogP2.85
Rot. Bonds9

About methyl 1-[4-(4-methylsulfonyloxybutyl)phenoxy]cyclopentane-1-carboxylate

methyl 1-[4-(4-methylsulfonyloxybutyl)phenoxy]cyclopentane-1-carboxylate (PubChem CID 58857422) has the molecular formula C18H26O6S and a molecular weight of 370.47 g/mol. Its IUPAC name is methyl 1-[4-(4-methylsulfonyloxybutyl)phenoxy]cyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[4-(4-methylsulfonyloxybutyl)phenoxy]cyclopentane-1-carboxylate
PubChem CID58857422
Molecular FormulaC18H26O6S
Molecular Weight370.47 g/mol
Exact Mass370.15
IUPAC Namemethyl 1-[4-(4-methylsulfonyloxybutyl)phenoxy]cyclopentane-1-carboxylate
SMILESCOC(=O)C1(Oc2ccc(CCCCOS(C)(=O)=O)cc2)CCCC1
InChIInChI=1S/C18H26O6S/c1-22-17(19)18(12-4-5-13-18)24-16-10-8-15(9-11-16)7-3-6-14-23-25(2,20)21/h8-11H,3-7,12-14H2,1-2H3
InChIKeyXFUMWUVOAAVYDF-UHFFFAOYSA-N
XLogP2.85
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

methyl 1-(4-butylphenoxy)cyclopentane-1-carboxylate
CID 143039549
3-(4-butoxyphenyl)propyl methanesulfonate
CID 19688447
4-[4-[(2-methylpropan-2-yl)oxy]phenyl]butyl methanesulfonate
CID 12992837
methyl 1-(4-formylphenoxy)cyclopropane-1-carboxylate
CID 97034337
[4-(3-methylsulfonyloxypropyl)phenyl]methanesulfonic acid
CID 87618222
1-(4-ethylphenoxy)cyclopentane-1-carboxylic acid
CID 82129224
methyl 1-[(4-propylphenyl)methyl]cyclobutane-1-carboxylate
CID 116929692
N-(4-butoxyphenyl)-1-methoxycyclohexane-1-carboxamide
CID 100703561
tert-butyl 1-[2-[2-(2-methylsulfonyloxyethoxy)ethoxy]ethoxy]cyclopentane-1-carboxylate
CID 122573455
1-bromo-4-(7-methoxyheptyl)benzene;3-(4-bromophenyl)propyl methanesulfonate;3-methoxypropan-1-amine
CID 159613399
N-(4-butoxyphenyl)-1-ethoxycyclohexane-1-carboxamide
CID 100730341
butyl 4-hexadecylbenzenesulfonate
CID 57158675

Frequently Asked Questions

What is the IUPAC name of methyl 1-[4-(4-methylsulfonyloxybutyl)phenoxy]cyclopentane-1-carboxylate?
The IUPAC name of methyl 1-[4-(4-methylsulfonyloxybutyl)phenoxy]cyclopentane-1-carboxylate (CID 58857422) is methyl 1-[4-(4-methylsulfonyloxybutyl)phenoxy]cyclopentane-1-carboxylate.
What is the SMILES notation for methyl 1-[4-(4-methylsulfonyloxybutyl)phenoxy]cyclopentane-1-carboxylate?
The canonical SMILES for methyl 1-[4-(4-methylsulfonyloxybutyl)phenoxy]cyclopentane-1-carboxylate is COC(=O)C1(Oc2ccc(CCCCOS(C)(=O)=O)cc2)CCCC1.
What is the InChIKey of methyl 1-[4-(4-methylsulfonyloxybutyl)phenoxy]cyclopentane-1-carboxylate?
The InChIKey is XFUMWUVOAAVYDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O6S/c1-22-17(19)18(12-4-5-13-18)24-16-10-8-15(9-11-16)7-3-6-14-23-25(2,20)21/h8-11H,3-7,12-14H2,1-2H3.
What are the key properties of methyl 1-[4-(4-methylsulfonyloxybutyl)phenoxy]cyclopentane-1-carboxylate?
methyl 1-[4-(4-methylsulfonyloxybutyl)phenoxy]cyclopentane-1-carboxylate has a molecular weight of 370.47 g/mol, XLogP of 2.85, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[4-(4-methylsulfonyloxybutyl)phenoxy]cyclopentane-1-carboxylate is sourced from PubChem (CID 58857422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).