[(2R)-1-(3,4-dihydroxyphenyl)propan-2-yl] methanesulfonate

C10H14O5S — CID 22860328

IUPAC[(2R)-1-(3,4-dihydroxyphenyl)propan-2-yl] methanesulfonate
SMILESC[C@H](Cc1ccc(O)c(O)c1)OS(C)(=O)=O
InChIInChI=1S/C10H14O5S/c1-7(15-16(2,13)14)5-8-3-4-9(11)10(12)6-8/h3-4,6-7,11-12H,5H2,1-2H3/t7-/m1/s1
InChIKeyLVPKMQGBSFLBOE-SSDOTTSWSA-N
MW246.28 g/mol
LogP1.00
Rot. Bonds4

About [(2R)-1-(3,4-dihydroxyphenyl)propan-2-yl] methanesulfonate

[(2R)-1-(3,4-dihydroxyphenyl)propan-2-yl] methanesulfonate (PubChem CID 22860328) has the molecular formula C10H14O5S and a molecular weight of 246.28 g/mol. Its IUPAC name is [(2R)-1-(3,4-dihydroxyphenyl)propan-2-yl] methanesulfonate.

Molecular Properties

Compound Name[(2R)-1-(3,4-dihydroxyphenyl)propan-2-yl] methanesulfonate
PubChem CID22860328
Molecular FormulaC10H14O5S
Molecular Weight246.28 g/mol
Exact Mass246.06
IUPAC Name[(2R)-1-(3,4-dihydroxyphenyl)propan-2-yl] methanesulfonate
SMILESC[C@H](Cc1ccc(O)c(O)c1)OS(C)(=O)=O
InChIInChI=1S/C10H14O5S/c1-7(15-16(2,13)14)5-8-3-4-9(11)10(12)6-8/h3-4,6-7,11-12H,5H2,1-2H3/t7-/m1/s1
InChIKeyLVPKMQGBSFLBOE-SSDOTTSWSA-N
XLogP1.00
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.28
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

1-(3,4-dimethoxyphenyl)propan-2-yl methanesulfonate
CID 21192341
4-[(2R)-3-(3,4-dihydroxyphenyl)-2-methylpropyl]benzenesulfonic acid
CID 150524950
4-[3-[(3,4-dihydroxyphenyl)methyl]-2-ethylpentyl]benzene-1,2-diol
CID 159514166
4-(3,4-dihydroxyphenyl)-3-methylbutan-2-one
CID 77410272
4-(2-aminopropyl)benzene-1,2-diol;ethane
CID 169229376
4-[(2S)-2-hydroxybutyl]benzene-1,2-diol
CID 130427556
4-(2-nitropropyl)benzene-1,2-diol
CID 24721336
N-[5-[2-(3,4-dihydroxyphenyl)ethyl]-2-hydroxyphenyl]-N-propan-2-ylmethanesulfonamide
CID 11588666
4-[2-(dimethylamino)propyl]benzene-1,2-diol;hydrobromide
CID 90672352
3-(3,4-dihydroxyphenyl)-2-(ethylsulfonylamino)propanoic acid
CID 61069877
(2S)-3-(3,4-dihydroxyphenyl)-2-(propan-2-ylamino)propanoic acid
CID 138712858
methyl (2R)-2-[(3,4-dihydroxyphenyl)methyl]-3-methylbutanoate
CID 70875448

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(3,4-dihydroxyphenyl)propan-2-yl] methanesulfonate?
The IUPAC name of [(2R)-1-(3,4-dihydroxyphenyl)propan-2-yl] methanesulfonate (CID 22860328) is [(2R)-1-(3,4-dihydroxyphenyl)propan-2-yl] methanesulfonate.
What is the SMILES notation for [(2R)-1-(3,4-dihydroxyphenyl)propan-2-yl] methanesulfonate?
The canonical SMILES for [(2R)-1-(3,4-dihydroxyphenyl)propan-2-yl] methanesulfonate is C[C@H](Cc1ccc(O)c(O)c1)OS(C)(=O)=O.
What is the InChIKey of [(2R)-1-(3,4-dihydroxyphenyl)propan-2-yl] methanesulfonate?
The InChIKey is LVPKMQGBSFLBOE-SSDOTTSWSA-N. The full InChI is InChI=1S/C10H14O5S/c1-7(15-16(2,13)14)5-8-3-4-9(11)10(12)6-8/h3-4,6-7,11-12H,5H2,1-2H3/t7-/m1/s1.
What are the key properties of [(2R)-1-(3,4-dihydroxyphenyl)propan-2-yl] methanesulfonate?
[(2R)-1-(3,4-dihydroxyphenyl)propan-2-yl] methanesulfonate has a molecular weight of 246.28 g/mol, XLogP of 1.00, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(3,4-dihydroxyphenyl)propan-2-yl] methanesulfonate is sourced from PubChem (CID 22860328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).