(3-phenylmethoxycyclobutyl) ethanesulfonate

C13H18O4S — CID 87670709

IUPAC(3-phenylmethoxycyclobutyl) ethanesulfonate
SMILESCCS(=O)(=O)OC1CC(OCc2ccccc2)C1
InChIInChI=1S/C13H18O4S/c1-2-18(14,15)17-13-8-12(9-13)16-10-11-6-4-3-5-7-11/h3-7,12-13H,2,8-10H2,1H3
InChIKeyDSVRLWWMSBSICH-UHFFFAOYSA-N
MW270.35 g/mol
LogP2.10
Rot. Bonds6

About (3-phenylmethoxycyclobutyl) ethanesulfonate

(3-phenylmethoxycyclobutyl) ethanesulfonate (PubChem CID 87670709) has the molecular formula C13H18O4S and a molecular weight of 270.35 g/mol. Its IUPAC name is (3-phenylmethoxycyclobutyl) ethanesulfonate.

Molecular Properties

Compound Name(3-phenylmethoxycyclobutyl) ethanesulfonate
PubChem CID87670709
Molecular FormulaC13H18O4S
Molecular Weight270.35 g/mol
Exact Mass270.09
IUPAC Name(3-phenylmethoxycyclobutyl) ethanesulfonate
SMILESCCS(=O)(=O)OC1CC(OCc2ccccc2)C1
InChIInChI=1S/C13H18O4S/c1-2-18(14,15)17-13-8-12(9-13)16-10-11-6-4-3-5-7-11/h3-7,12-13H,2,8-10H2,1H3
InChIKeyDSVRLWWMSBSICH-UHFFFAOYSA-N
XLogP2.10
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 52.10
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
(3-chlorocyclobutyl)oxymethylbenzene
CID 66344030
(2-methyl-3-phenylmethoxycyclobutyl) methanesulfonate
CID 171853579
3-phenylmethoxy-6-oxabicyclo[3.1.0]hexane
CID 12882576
(5S)-3-phenylmethoxy-6-oxabicyclo[3.1.0]hexane
CID 122657901
3-phenylmethoxycyclobutane-1-carboxamide
CID 121012391
(2R,3R,4S,5R,6R)-2-ethylsulfonyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 101169404
(3aR,6aS)-5-phenylmethoxy-2-pyrrolidin-1-ylsulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 155902802
[3-(4,4-difluorohexoxy)cyclobutyl]oxymethylbenzene
CID 134489222
2,4-bis(phenylmethoxy)cyclopentan-1-ol
CID 57200651
1-methyl-4-(3-phenylmethoxycyclobutyl)oxysulfanylbenzene
CID 163256159

Frequently Asked Questions

What is the IUPAC name of (3-phenylmethoxycyclobutyl) ethanesulfonate?
The IUPAC name of (3-phenylmethoxycyclobutyl) ethanesulfonate (CID 87670709) is (3-phenylmethoxycyclobutyl) ethanesulfonate.
What is the SMILES notation for (3-phenylmethoxycyclobutyl) ethanesulfonate?
The canonical SMILES for (3-phenylmethoxycyclobutyl) ethanesulfonate is CCS(=O)(=O)OC1CC(OCc2ccccc2)C1.
What is the InChIKey of (3-phenylmethoxycyclobutyl) ethanesulfonate?
The InChIKey is DSVRLWWMSBSICH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4S/c1-2-18(14,15)17-13-8-12(9-13)16-10-11-6-4-3-5-7-11/h3-7,12-13H,2,8-10H2,1H3.
What are the key properties of (3-phenylmethoxycyclobutyl) ethanesulfonate?
(3-phenylmethoxycyclobutyl) ethanesulfonate has a molecular weight of 270.35 g/mol, XLogP of 2.10, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-phenylmethoxycyclobutyl) ethanesulfonate is sourced from PubChem (CID 87670709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).