[2-cyclopropyl-2-(3-phenylmethoxyphenyl)ethyl] methanesulfonate

C19H22O4S — CID 155342114

IUPAC[2-cyclopropyl-2-(3-phenylmethoxyphenyl)ethyl] methanesulfonate
SMILESCS(=O)(=O)OCC(c1cccc(OCc2ccccc2)c1)C1CC1
InChIInChI=1S/C19H22O4S/c1-24(20,21)23-14-19(16-10-11-16)17-8-5-9-18(12-17)22-13-15-6-3-2-4-7-15/h2-9,12,16,19H,10-11,13-14H2,1H3
InChIKeyVYPLPFGMVWJPGO-UHFFFAOYSA-N
MW346.45 g/mol
LogP3.74
Rot. Bonds8

About [2-cyclopropyl-2-(3-phenylmethoxyphenyl)ethyl] methanesulfonate

[2-cyclopropyl-2-(3-phenylmethoxyphenyl)ethyl] methanesulfonate (PubChem CID 155342114) has the molecular formula C19H22O4S and a molecular weight of 346.45 g/mol. Its IUPAC name is [2-cyclopropyl-2-(3-phenylmethoxyphenyl)ethyl] methanesulfonate.

Molecular Properties

Compound Name[2-cyclopropyl-2-(3-phenylmethoxyphenyl)ethyl] methanesulfonate
PubChem CID155342114
Molecular FormulaC19H22O4S
Molecular Weight346.45 g/mol
Exact Mass346.12
IUPAC Name[2-cyclopropyl-2-(3-phenylmethoxyphenyl)ethyl] methanesulfonate
SMILESCS(=O)(=O)OCC(c1cccc(OCc2ccccc2)c1)C1CC1
InChIInChI=1S/C19H22O4S/c1-24(20,21)23-14-19(16-10-11-16)17-8-5-9-18(12-17)22-13-15-6-3-2-4-7-15/h2-9,12,16,19H,10-11,13-14H2,1H3
InChIKeyVYPLPFGMVWJPGO-UHFFFAOYSA-N
XLogP3.74
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 53.74
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

(2S)-2-cyclopropyl-2-(3-phenylmethoxyphenyl)ethanol
CID 156844165
(1S)-1-cyclopropyl-1-(3-phenylmethoxyphenyl)pentan-3-one
CID 147124935
[2-methyl-3-(3-phenylmethoxyphenyl)pentyl] methanesulfonate
CID 72670222
(1R)-2-cyclopropyl-1-(3-phenylmethoxyphenyl)ethanamine
CID 171211270
1-(3-phenylmethoxyphenyl)propane-1,2-diol
CID 137375721
1-[(S)-cyclopropyl-(3-phenylmethoxyphenyl)methyl]piperazine
CID 171281179
3,5-bis(3-phenylmethoxyphenyl)heptan-4-one
CID 139719265
[(2S)-2-(3-phenylmethoxyphenyl)propyl]phosphonic acid
CID 172834538
[(2R)-2-(3-phenylmethoxyphenyl)propyl]phosphonic acid
CID 172834539
2-methoxy-2-(3-phenylmethoxyphenyl)acetaldehyde
CID 87552555
[(1S)-2-ethoxy-2-oxo-1-(3-phenylmethoxyphenyl)ethyl]azanium
CID 7046932
(1S,2R)-1-amino-1-(3-phenylmethoxyphenyl)propan-2-ol
CID 171270166

Frequently Asked Questions

What is the IUPAC name of [2-cyclopropyl-2-(3-phenylmethoxyphenyl)ethyl] methanesulfonate?
The IUPAC name of [2-cyclopropyl-2-(3-phenylmethoxyphenyl)ethyl] methanesulfonate (CID 155342114) is [2-cyclopropyl-2-(3-phenylmethoxyphenyl)ethyl] methanesulfonate.
What is the SMILES notation for [2-cyclopropyl-2-(3-phenylmethoxyphenyl)ethyl] methanesulfonate?
The canonical SMILES for [2-cyclopropyl-2-(3-phenylmethoxyphenyl)ethyl] methanesulfonate is CS(=O)(=O)OCC(c1cccc(OCc2ccccc2)c1)C1CC1.
What is the InChIKey of [2-cyclopropyl-2-(3-phenylmethoxyphenyl)ethyl] methanesulfonate?
The InChIKey is VYPLPFGMVWJPGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O4S/c1-24(20,21)23-14-19(16-10-11-16)17-8-5-9-18(12-17)22-13-15-6-3-2-4-7-15/h2-9,12,16,19H,10-11,13-14H2,1H3.
What are the key properties of [2-cyclopropyl-2-(3-phenylmethoxyphenyl)ethyl] methanesulfonate?
[2-cyclopropyl-2-(3-phenylmethoxyphenyl)ethyl] methanesulfonate has a molecular weight of 346.45 g/mol, XLogP of 3.74, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-cyclopropyl-2-(3-phenylmethoxyphenyl)ethyl] methanesulfonate is sourced from PubChem (CID 155342114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).