[1-hydroxy-3-(6-methoxynaphthalen-2-yl)propan-2-yl] methanesulfonate

C15H18O5S — CID 88744253

IUPAC[1-hydroxy-3-(6-methoxynaphthalen-2-yl)propan-2-yl] methanesulfonate
SMILESCOc1ccc2cc(CC(CO)OS(C)(=O)=O)ccc2c1
InChIInChI=1S/C15H18O5S/c1-19-14-6-5-12-7-11(3-4-13(12)9-14)8-15(10-16)20-21(2,17)18/h3-7,9,15-16H,8,10H2,1-2H3
InChIKeyQDYIIOHYFKNOJQ-UHFFFAOYSA-N
MW310.37 g/mol
LogP1.73
Rot. Bonds6

About [1-hydroxy-3-(6-methoxynaphthalen-2-yl)propan-2-yl] methanesulfonate

[1-hydroxy-3-(6-methoxynaphthalen-2-yl)propan-2-yl] methanesulfonate (PubChem CID 88744253) has the molecular formula C15H18O5S and a molecular weight of 310.37 g/mol. Its IUPAC name is [1-hydroxy-3-(6-methoxynaphthalen-2-yl)propan-2-yl] methanesulfonate.

Molecular Properties

Compound Name[1-hydroxy-3-(6-methoxynaphthalen-2-yl)propan-2-yl] methanesulfonate
PubChem CID88744253
Molecular FormulaC15H18O5S
Molecular Weight310.37 g/mol
Exact Mass310.09
IUPAC Name[1-hydroxy-3-(6-methoxynaphthalen-2-yl)propan-2-yl] methanesulfonate
SMILESCOc1ccc2cc(CC(CO)OS(C)(=O)=O)ccc2c1
InChIInChI=1S/C15H18O5S/c1-19-14-6-5-12-7-11(3-4-13(12)9-14)8-15(10-16)20-21(2,17)18/h3-7,9,15-16H,8,10H2,1-2H3
InChIKeyQDYIIOHYFKNOJQ-UHFFFAOYSA-N
XLogP1.73
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.37
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-hydroxy-3-(6-methoxynaphthalen-2-yl)propan-2-yl] benzenesulfonate
CID 88741781
1-(6-methoxynaphthalen-2-yl)butan-2-ol
CID 67660924
methyl (2S)-2-amino-3-(6-methoxynaphthalen-2-yl)propanoate
CID 171238349
4-(6-methoxynaphthalen-2-yl)-3-methylbutanoic acid
CID 116926814
N-[(6-methoxynaphthalen-2-yl)methyl]propane-2-sulfonamide
CID 47371751
4-amino-5-(6-methoxynaphthalen-2-yl)pentan-1-ol
CID 131860247
(2S)-2-[(6-methoxynaphthalen-2-yl)methylamino]butan-1-ol
CID 28723100
3-[(6-methoxynaphthalen-2-yl)methylamino]propane-1,2-diol
CID 66175454
2-[(4-methoxyphenyl)methyl]propane-1,3-diol
CID 11008852
(6-methoxynaphthalen-2-yl)methanethiol
CID 79884829
1-(6-methoxynaphthalen-2-yl)propan-2-one;propane
CID 144625735
2-amino-3-(4-methoxyphenyl)propan-1-ol
CID 14412118

Frequently Asked Questions

What is the IUPAC name of [1-hydroxy-3-(6-methoxynaphthalen-2-yl)propan-2-yl] methanesulfonate?
The IUPAC name of [1-hydroxy-3-(6-methoxynaphthalen-2-yl)propan-2-yl] methanesulfonate (CID 88744253) is [1-hydroxy-3-(6-methoxynaphthalen-2-yl)propan-2-yl] methanesulfonate.
What is the SMILES notation for [1-hydroxy-3-(6-methoxynaphthalen-2-yl)propan-2-yl] methanesulfonate?
The canonical SMILES for [1-hydroxy-3-(6-methoxynaphthalen-2-yl)propan-2-yl] methanesulfonate is COc1ccc2cc(CC(CO)OS(C)(=O)=O)ccc2c1.
What is the InChIKey of [1-hydroxy-3-(6-methoxynaphthalen-2-yl)propan-2-yl] methanesulfonate?
The InChIKey is QDYIIOHYFKNOJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O5S/c1-19-14-6-5-12-7-11(3-4-13(12)9-14)8-15(10-16)20-21(2,17)18/h3-7,9,15-16H,8,10H2,1-2H3.
What are the key properties of [1-hydroxy-3-(6-methoxynaphthalen-2-yl)propan-2-yl] methanesulfonate?
[1-hydroxy-3-(6-methoxynaphthalen-2-yl)propan-2-yl] methanesulfonate has a molecular weight of 310.37 g/mol, XLogP of 1.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-hydroxy-3-(6-methoxynaphthalen-2-yl)propan-2-yl] methanesulfonate is sourced from PubChem (CID 88744253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).