(2-methyl-3-phenylmethoxycyclobutyl) methanesulfonate

C13H18O4S — CID 171853579

IUPAC(2-methyl-3-phenylmethoxycyclobutyl) methanesulfonate
SMILESCC1C(OCc2ccccc2)CC1OS(C)(=O)=O
InChIInChI=1S/C13H18O4S/c1-10-12(8-13(10)17-18(2,14)15)16-9-11-6-4-3-5-7-11/h3-7,10,12-13H,8-9H2,1-2H3
InChIKeyWPWHGUOMIMPOJZ-UHFFFAOYSA-N
MW270.35 g/mol
LogP1.96
Rot. Bonds5

About (2-methyl-3-phenylmethoxycyclobutyl) methanesulfonate

(2-methyl-3-phenylmethoxycyclobutyl) methanesulfonate (PubChem CID 171853579) has the molecular formula C13H18O4S and a molecular weight of 270.35 g/mol. Its IUPAC name is (2-methyl-3-phenylmethoxycyclobutyl) methanesulfonate.

Molecular Properties

Compound Name(2-methyl-3-phenylmethoxycyclobutyl) methanesulfonate
PubChem CID171853579
Molecular FormulaC13H18O4S
Molecular Weight270.35 g/mol
Exact Mass270.09
IUPAC Name(2-methyl-3-phenylmethoxycyclobutyl) methanesulfonate
SMILESCC1C(OCc2ccccc2)CC1OS(C)(=O)=O
InChIInChI=1S/C13H18O4S/c1-10-12(8-13(10)17-18(2,14)15)16-9-11-6-4-3-5-7-11/h3-7,10,12-13H,8-9H2,1-2H3
InChIKeyWPWHGUOMIMPOJZ-UHFFFAOYSA-N
XLogP1.96
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-fluoro-4-phenylmethoxycyclopentyl) methanesulfonate
CID 88531397
[(1R,2S,4R)-2-methoxy-4-phenylmethoxycyclohexyl] methanesulfonate
CID 21075097
[(5S,7R,8R,9S)-8,9-bis(phenylmethoxy)-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] methanesulfonate
CID 11070361
azane;[(1R)-2-methylcyclopropyl]oxymethylbenzene
CID 66809677
[(1R,2R)-2-methoxycyclopropyl]oxymethylbenzene
CID 163224715
(1S,2R,4S,5R)-2,4-bis(phenylmethoxy)-6-oxabicyclo[3.1.0]hexane
CID 15567135
(3-phenylmethoxycyclobutyl) ethanesulfonate
CID 87670709
[(3R,4R)-1-benzyl-4-methylpyrrolidin-3-yl] methanesulfonate
CID 90273982
[(2R,5S)-2,3,4,5,6-pentamethylcyclohexyl]oxymethylbenzene
CID 58078794
(2-methylcyclobutyl)oxymethylbenzene
CID 163589446
tert-butyl-[(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-phenylmethoxycyclohexyl]oxy-dimethylsilane
CID 67591786
(1R,3R,4S)-3-methyl-4-phenylmethoxycyclopentan-1-ol
CID 134527646

Frequently Asked Questions

What is the IUPAC name of (2-methyl-3-phenylmethoxycyclobutyl) methanesulfonate?
The IUPAC name of (2-methyl-3-phenylmethoxycyclobutyl) methanesulfonate (CID 171853579) is (2-methyl-3-phenylmethoxycyclobutyl) methanesulfonate.
What is the SMILES notation for (2-methyl-3-phenylmethoxycyclobutyl) methanesulfonate?
The canonical SMILES for (2-methyl-3-phenylmethoxycyclobutyl) methanesulfonate is CC1C(OCc2ccccc2)CC1OS(C)(=O)=O.
What is the InChIKey of (2-methyl-3-phenylmethoxycyclobutyl) methanesulfonate?
The InChIKey is WPWHGUOMIMPOJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4S/c1-10-12(8-13(10)17-18(2,14)15)16-9-11-6-4-3-5-7-11/h3-7,10,12-13H,8-9H2,1-2H3.
What are the key properties of (2-methyl-3-phenylmethoxycyclobutyl) methanesulfonate?
(2-methyl-3-phenylmethoxycyclobutyl) methanesulfonate has a molecular weight of 270.35 g/mol, XLogP of 1.96, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-3-phenylmethoxycyclobutyl) methanesulfonate is sourced from PubChem (CID 171853579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).