1-(3,4-dimethoxyphenyl)propan-2-yl methanesulfonate

C12H18O5S — CID 21192341

IUPAC1-(3,4-dimethoxyphenyl)propan-2-yl methanesulfonate
SMILESCOc1ccc(CC(C)OS(C)(=O)=O)cc1OC
InChIInChI=1S/C12H18O5S/c1-9(17-18(4,13)14)7-10-5-6-11(15-2)12(8-10)16-3/h5-6,8-9H,7H2,1-4H3
InChIKeyPIXOCIHHRAKQLF-UHFFFAOYSA-N
MW274.34 g/mol
LogP1.61
Rot. Bonds6

About 1-(3,4-dimethoxyphenyl)propan-2-yl methanesulfonate

1-(3,4-dimethoxyphenyl)propan-2-yl methanesulfonate (PubChem CID 21192341) has the molecular formula C12H18O5S and a molecular weight of 274.34 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)propan-2-yl methanesulfonate.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)propan-2-yl methanesulfonate
PubChem CID21192341
Molecular FormulaC12H18O5S
Molecular Weight274.34 g/mol
Exact Mass274.09
IUPAC Name1-(3,4-dimethoxyphenyl)propan-2-yl methanesulfonate
SMILESCOc1ccc(CC(C)OS(C)(=O)=O)cc1OC
InChIInChI=1S/C12H18O5S/c1-9(17-18(4,13)14)7-10-5-6-11(15-2)12(8-10)16-3/h5-6,8-9H,7H2,1-4H3
InChIKeyPIXOCIHHRAKQLF-UHFFFAOYSA-N
XLogP1.61
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(2R,3R)-4-(3,4-dimethoxyphenyl)-2,3-dimethylbutyl]-1,2-dimethoxybenzene
CID 515707
1,2-dimethoxy-4-[2-(2-methoxyphenoxy)propyl]benzene
CID 57481807
(2S,3R)-2,3-bis[(3,4-dimethoxyphenyl)methyl]butanedioic acid
CID 58000802
(2R,3R)-2,3-bis[(3,4-dimethoxyphenyl)methyl]butanedioic acid
CID 10693323
N-[(3,4-dimethoxyphenyl)methyl]propane-2-sulfonamide
CID 47371248
(2S)-2-bromo-3-(3,4-dimethoxyphenyl)propanoic acid
CID 11077082
(2R)-3-(3,4-dimethoxyphenyl)-2-hydroxypropanoic acid
CID 14163336
4-(3-chloro-2-methylpropyl)-1,2-dimethoxybenzene
CID 64666940
3-chloro-4-(3,4-dimethoxyphenyl)butan-2-one
CID 82185003
2-chloro-3-(3,4-dimethoxyphenyl)propanoic acid
CID 83969809
(2S)-N-[(3,4-dimethoxyphenyl)methyl]-2-methylsulfonylpropanamide
CID 94025525
[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxo-1-phenylethyl] methanesulfonate
CID 54530305

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)propan-2-yl methanesulfonate?
The IUPAC name of 1-(3,4-dimethoxyphenyl)propan-2-yl methanesulfonate (CID 21192341) is 1-(3,4-dimethoxyphenyl)propan-2-yl methanesulfonate.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)propan-2-yl methanesulfonate?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)propan-2-yl methanesulfonate is COc1ccc(CC(C)OS(C)(=O)=O)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)propan-2-yl methanesulfonate?
The InChIKey is PIXOCIHHRAKQLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O5S/c1-9(17-18(4,13)14)7-10-5-6-11(15-2)12(8-10)16-3/h5-6,8-9H,7H2,1-4H3.
What are the key properties of 1-(3,4-dimethoxyphenyl)propan-2-yl methanesulfonate?
1-(3,4-dimethoxyphenyl)propan-2-yl methanesulfonate has a molecular weight of 274.34 g/mol, XLogP of 1.61, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)propan-2-yl methanesulfonate is sourced from PubChem (CID 21192341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).