methyl 2-cyclopropyl-2-(3-hydroxyphenyl)ethanesulfonate

C12H16O4S — CID 156844307

IUPACmethyl 2-cyclopropyl-2-(3-hydroxyphenyl)ethanesulfonate
SMILESCOS(=O)(=O)CC(c1cccc(O)c1)C1CC1
InChIInChI=1S/C12H16O4S/c1-16-17(14,15)8-12(9-5-6-9)10-3-2-4-11(13)7-10/h2-4,7,9,12-13H,5-6,8H2,1H3
InChIKeyJFSVBGGBDMLUGK-UHFFFAOYSA-N
MW256.32 g/mol
LogP1.86
Rot. Bonds5

About methyl 2-cyclopropyl-2-(3-hydroxyphenyl)ethanesulfonate

methyl 2-cyclopropyl-2-(3-hydroxyphenyl)ethanesulfonate (PubChem CID 156844307) has the molecular formula C12H16O4S and a molecular weight of 256.32 g/mol. Its IUPAC name is methyl 2-cyclopropyl-2-(3-hydroxyphenyl)ethanesulfonate.

Molecular Properties

Compound Namemethyl 2-cyclopropyl-2-(3-hydroxyphenyl)ethanesulfonate
PubChem CID156844307
Molecular FormulaC12H16O4S
Molecular Weight256.32 g/mol
Exact Mass256.08
IUPAC Namemethyl 2-cyclopropyl-2-(3-hydroxyphenyl)ethanesulfonate
SMILESCOS(=O)(=O)CC(c1cccc(O)c1)C1CC1
InChIInChI=1S/C12H16O4S/c1-16-17(14,15)8-12(9-5-6-9)10-3-2-4-11(13)7-10/h2-4,7,9,12-13H,5-6,8H2,1H3
InChIKeyJFSVBGGBDMLUGK-UHFFFAOYSA-N
XLogP1.86
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.32
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (3S)-3-cyclopropyl-3-(3-hydroxyphenyl)propanoate
CID 118653603
3-[1-cyclohexyl-2-(methylamino)ethyl]phenol
CID 105493594
3-(1-hydroxy-2-methylsulfonylethyl)phenol
CID 115029574
3-[(1R)-1-[[[(1R)-1-cyclopropylethyl]-methylsulfamoyl]-methylamino]ethyl]phenol
CID 98852377
3-[(1S)-1-[[[(1R)-1-cyclopropylethyl]-methylsulfamoyl]-methylamino]ethyl]phenol
CID 98852376
ethyl 4-cyclopropyl-3-(3-hydroxyphenyl)butanoate
CID 76598792
methyl (2R,3S)-3-cyclopropyl-2-fluoro-3-(3-hydroxyphenyl)-2-methylpropanoate
CID 134465922
3-[(4R)-4-cyclobutylpentan-2-yl]phenol
CID 142796254
N-(1-cyclopropylethyl)-3-hydroxy-N-(2-methoxyethyl)benzenesulfonamide
CID 81258859
2-cyclopropyl-2-(3-methylphenyl)ethanol
CID 104819581
3-[(3S,4R)-4-(3-hydroxyphenyl)hexan-3-yl]phenol
CID 6917687
3-[(1R,2S)-1-amino-2-cyclopropyl-2-hydroxyethyl]phenol;hydrochloride
CID 171160686

Frequently Asked Questions

What is the IUPAC name of methyl 2-cyclopropyl-2-(3-hydroxyphenyl)ethanesulfonate?
The IUPAC name of methyl 2-cyclopropyl-2-(3-hydroxyphenyl)ethanesulfonate (CID 156844307) is methyl 2-cyclopropyl-2-(3-hydroxyphenyl)ethanesulfonate.
What is the SMILES notation for methyl 2-cyclopropyl-2-(3-hydroxyphenyl)ethanesulfonate?
The canonical SMILES for methyl 2-cyclopropyl-2-(3-hydroxyphenyl)ethanesulfonate is COS(=O)(=O)CC(c1cccc(O)c1)C1CC1.
What is the InChIKey of methyl 2-cyclopropyl-2-(3-hydroxyphenyl)ethanesulfonate?
The InChIKey is JFSVBGGBDMLUGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4S/c1-16-17(14,15)8-12(9-5-6-9)10-3-2-4-11(13)7-10/h2-4,7,9,12-13H,5-6,8H2,1H3.
What are the key properties of methyl 2-cyclopropyl-2-(3-hydroxyphenyl)ethanesulfonate?
methyl 2-cyclopropyl-2-(3-hydroxyphenyl)ethanesulfonate has a molecular weight of 256.32 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyclopropyl-2-(3-hydroxyphenyl)ethanesulfonate is sourced from PubChem (CID 156844307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).