[4-(1-methoxyethyl)phenyl] methanesulfonate

C10H14O4S — CID 87297975

IUPAC[4-(1-methoxyethyl)phenyl] methanesulfonate
SMILESCOC(C)c1ccc(OS(C)(=O)=O)cc1
InChIInChI=1S/C10H14O4S/c1-8(13-2)9-4-6-10(7-5-9)14-15(3,11)12/h4-8H,1-3H3
InChIKeyGBHZNURBRUKSGD-UHFFFAOYSA-N
MW230.28 g/mol
LogP1.73
Rot. Bonds4

About [4-(1-methoxyethyl)phenyl] methanesulfonate

[4-(1-methoxyethyl)phenyl] methanesulfonate (PubChem CID 87297975) has the molecular formula C10H14O4S and a molecular weight of 230.28 g/mol. Its IUPAC name is [4-(1-methoxyethyl)phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-(1-methoxyethyl)phenyl] methanesulfonate
PubChem CID87297975
Molecular FormulaC10H14O4S
Molecular Weight230.28 g/mol
Exact Mass230.06
IUPAC Name[4-(1-methoxyethyl)phenyl] methanesulfonate
SMILESCOC(C)c1ccc(OS(C)(=O)=O)cc1
InChIInChI=1S/C10H14O4S/c1-8(13-2)9-4-6-10(7-5-9)14-15(3,11)12/h4-8H,1-3H3
InChIKeyGBHZNURBRUKSGD-UHFFFAOYSA-N
XLogP1.73
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.28
LogP ≤ 51.73
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

[4-(1-cyanoethyl)phenyl] methanesulfonate
CID 23034574
[4-(1-aminopropan-2-yl)phenyl] methanesulfonate
CID 117330913
3-methyl-2-(4-methylsulfonyloxyphenyl)butanoic acid
CID 23034431
1-methoxy-4-[4-(1-methoxyethyl)phenyl]benzene
CID 139694053
ethyl 2-(4-methylsulfonyloxyphenyl)propanoate
CID 87441895
[4-(1-amino-2-hydroxyethyl)phenyl] methanesulfonate
CID 117334239
(4-hydroxyphenyl) methanesulfonate
CID 572998
(4-methylsulfonyloxyphenyl) chloromethanesulfonate
CID 15611778
1-(4-methylsulfonyloxyphenyl)propane-1-sulfonic acid
CID 151290444
4-[(1R)-1-methoxyethyl]benzenethiol
CID 124500513
[4-[4-[4-(4-methylsulfonyloxyphenyl)phenoxy]phenyl]phenyl] methanesulfonate
CID 22336580
1-bromo-4-[(1S)-1-methoxyethyl]benzene
CID 51534481

Frequently Asked Questions

What is the IUPAC name of [4-(1-methoxyethyl)phenyl] methanesulfonate?
The IUPAC name of [4-(1-methoxyethyl)phenyl] methanesulfonate (CID 87297975) is [4-(1-methoxyethyl)phenyl] methanesulfonate.
What is the SMILES notation for [4-(1-methoxyethyl)phenyl] methanesulfonate?
The canonical SMILES for [4-(1-methoxyethyl)phenyl] methanesulfonate is COC(C)c1ccc(OS(C)(=O)=O)cc1.
What is the InChIKey of [4-(1-methoxyethyl)phenyl] methanesulfonate?
The InChIKey is GBHZNURBRUKSGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O4S/c1-8(13-2)9-4-6-10(7-5-9)14-15(3,11)12/h4-8H,1-3H3.
What are the key properties of [4-(1-methoxyethyl)phenyl] methanesulfonate?
[4-(1-methoxyethyl)phenyl] methanesulfonate has a molecular weight of 230.28 g/mol, XLogP of 1.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-methoxyethyl)phenyl] methanesulfonate is sourced from PubChem (CID 87297975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).