2-(2-methoxyphenyl)butyl methanesulfonate

C12H18O4S — CID 121339648

IUPAC2-(2-methoxyphenyl)butyl methanesulfonate
SMILESCCC(COS(C)(=O)=O)c1ccccc1OC
InChIInChI=1S/C12H18O4S/c1-4-10(9-16-17(3,13)14)11-7-5-6-8-12(11)15-2/h5-8,10H,4,9H2,1-3H3
InChIKeyPDDNBLFKULLZJP-UHFFFAOYSA-N
MW258.34 g/mol
LogP2.16
Rot. Bonds6

About 2-(2-methoxyphenyl)butyl methanesulfonate

2-(2-methoxyphenyl)butyl methanesulfonate (PubChem CID 121339648) has the molecular formula C12H18O4S and a molecular weight of 258.34 g/mol. Its IUPAC name is 2-(2-methoxyphenyl)butyl methanesulfonate.

Molecular Properties

Compound Name2-(2-methoxyphenyl)butyl methanesulfonate
PubChem CID121339648
Molecular FormulaC12H18O4S
Molecular Weight258.34 g/mol
Exact Mass258.09
IUPAC Name2-(2-methoxyphenyl)butyl methanesulfonate
SMILESCCC(COS(C)(=O)=O)c1ccccc1OC
InChIInChI=1S/C12H18O4S/c1-4-10(9-16-17(3,13)14)11-7-5-6-8-12(11)15-2/h5-8,10H,4,9H2,1-3H3
InChIKeyPDDNBLFKULLZJP-UHFFFAOYSA-N
XLogP2.16
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(2-methoxyphenyl)butyl methanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R)-2-hydroxy-2-(2-methoxyphenyl)ethyl] methanesulfonate
CID 87403011
[2-(difluoromethyl)-6-methoxyphenyl]methyl methanesulfonate
CID 177323170
1-hex-5-en-3-yl-2-methoxybenzene
CID 83929060
(1R)-1-(2-methoxyphenyl)propan-1-amine;hydrochloride
CID 53484779
N-[(2S)-2-amino-2-(2-methoxyphenyl)ethyl]methanesulfonamide
CID 124673447
1-ethyl-2-propan-2-ylbenzene;1-methoxy-2-propan-2-ylbenzene
CID 172620672
[(3R)-3-phenylpentyl] methanesulfonate
CID 58431268
N-[(1R)-1-(2-methoxyphenyl)ethyl]ethanesulfonamide
CID 28560659
3-(2-methoxyphenyl)pentane-1,5-diol
CID 51050570
(1S)-1-(2-methoxyphenyl)-N-[(1S)-1-(2-methoxyphenyl)propyl]propan-1-amine
CID 102356404
(1S)-1-(2-methoxyphenyl)propane-1,3-diamine
CID 171219974
2-[1-(2-methoxyphenyl)ethylsulfonyl]ethanol
CID 71865095

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyphenyl)butyl methanesulfonate?
The IUPAC name of 2-(2-methoxyphenyl)butyl methanesulfonate (CID 121339648) is 2-(2-methoxyphenyl)butyl methanesulfonate.
What is the SMILES notation for 2-(2-methoxyphenyl)butyl methanesulfonate?
The canonical SMILES for 2-(2-methoxyphenyl)butyl methanesulfonate is CCC(COS(C)(=O)=O)c1ccccc1OC.
What is the InChIKey of 2-(2-methoxyphenyl)butyl methanesulfonate?
The InChIKey is PDDNBLFKULLZJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4S/c1-4-10(9-16-17(3,13)14)11-7-5-6-8-12(11)15-2/h5-8,10H,4,9H2,1-3H3.
What are the key properties of 2-(2-methoxyphenyl)butyl methanesulfonate?
2-(2-methoxyphenyl)butyl methanesulfonate has a molecular weight of 258.34 g/mol, XLogP of 2.16, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyphenyl)butyl methanesulfonate is sourced from PubChem (CID 121339648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).