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

C20H20O5S — CID 88741781

IUPAC[(2S)-1-hydroxy-3-(6-methoxynaphthalen-2-yl)propan-2-yl] benzenesulfonate
SMILESCOc1ccc2cc(C[C@@H](CO)OS(=O)(=O)c3ccccc3)ccc2c1
InChIInChI=1S/C20H20O5S/c1-24-18-10-9-16-11-15(7-8-17(16)13-18)12-19(14-21)25-26(22,23)20-5-3-2-4-6-20/h2-11,13,19,21H,12,14H2,1H3/t19-/m0/s1
InChIKeyNFVSRASXQYTZQF-IBGZPJMESA-N
MW372.44 g/mol
LogP3.16
Rot. Bonds7

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

[(2S)-1-hydroxy-3-(6-methoxynaphthalen-2-yl)propan-2-yl] benzenesulfonate (PubChem CID 88741781) has the molecular formula C20H20O5S and a molecular weight of 372.44 g/mol. Its IUPAC name is [(2S)-1-hydroxy-3-(6-methoxynaphthalen-2-yl)propan-2-yl] benzenesulfonate.

Molecular Properties

Compound Name[(2S)-1-hydroxy-3-(6-methoxynaphthalen-2-yl)propan-2-yl] benzenesulfonate
PubChem CID88741781
Molecular FormulaC20H20O5S
Molecular Weight372.44 g/mol
Exact Mass372.10
IUPAC Name[(2S)-1-hydroxy-3-(6-methoxynaphthalen-2-yl)propan-2-yl] benzenesulfonate
SMILESCOc1ccc2cc(C[C@@H](CO)OS(=O)(=O)c3ccccc3)ccc2c1
InChIInChI=1S/C20H20O5S/c1-24-18-10-9-16-11-15(7-8-17(16)13-18)12-19(14-21)25-26(22,23)20-5-3-2-4-6-20/h2-11,13,19,21H,12,14H2,1H3/t19-/m0/s1
InChIKeyNFVSRASXQYTZQF-IBGZPJMESA-N
XLogP3.16
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.44
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(2S)-1-hydroxy-3-(6-methoxynaphthalen-2-yl)propan-2-yl] benzenesulfonate 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

[1-hydroxy-3-(6-methoxynaphthalen-2-yl)propan-2-yl] methanesulfonate
CID 88744253
1-(6-methoxynaphthalen-2-yl)butan-2-ol
CID 67660924
4-(6-methoxynaphthalen-2-yl)-3-methylbutanoic acid
CID 116926814
2-(benzenesulfonyl)-N-[(6-methoxynaphthalen-2-yl)methyl]-N-methylethanamine
CID 27652368
1-(benzenesulfonylsulfonylmethyl)-4-methoxybenzene
CID 67568906
methyl (2S)-2-amino-3-(6-methoxynaphthalen-2-yl)propanoate
CID 171238349
2-[benzenesulfonyl(methyl)amino]-N-[(6-methoxynaphthalen-2-yl)methyl]acetamide
CID 46422875
N-[(6-methoxynaphthalen-2-yl)methyl]propane-2-sulfonamide
CID 47371751
(E)-N-[(6-methoxynaphthalen-2-yl)methyl]-2-phenylethenesulfonamide
CID 46696275
4-amino-5-(6-methoxynaphthalen-2-yl)pentan-1-ol
CID 131860247
(2S)-2-[(6-methoxynaphthalen-2-yl)methylamino]butan-1-ol
CID 28723100
N-[(6-methoxynaphthalen-2-yl)methyl]-1-phenylmethanamine
CID 18505307

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-hydroxy-3-(6-methoxynaphthalen-2-yl)propan-2-yl] benzenesulfonate?
The IUPAC name of [(2S)-1-hydroxy-3-(6-methoxynaphthalen-2-yl)propan-2-yl] benzenesulfonate (CID 88741781) is [(2S)-1-hydroxy-3-(6-methoxynaphthalen-2-yl)propan-2-yl] benzenesulfonate.
What is the SMILES notation for [(2S)-1-hydroxy-3-(6-methoxynaphthalen-2-yl)propan-2-yl] benzenesulfonate?
The canonical SMILES for [(2S)-1-hydroxy-3-(6-methoxynaphthalen-2-yl)propan-2-yl] benzenesulfonate is COc1ccc2cc(C[C@@H](CO)OS(=O)(=O)c3ccccc3)ccc2c1.
What is the InChIKey of [(2S)-1-hydroxy-3-(6-methoxynaphthalen-2-yl)propan-2-yl] benzenesulfonate?
The InChIKey is NFVSRASXQYTZQF-IBGZPJMESA-N. The full InChI is InChI=1S/C20H20O5S/c1-24-18-10-9-16-11-15(7-8-17(16)13-18)12-19(14-21)25-26(22,23)20-5-3-2-4-6-20/h2-11,13,19,21H,12,14H2,1H3/t19-/m0/s1.
What are the key properties of [(2S)-1-hydroxy-3-(6-methoxynaphthalen-2-yl)propan-2-yl] benzenesulfonate?
[(2S)-1-hydroxy-3-(6-methoxynaphthalen-2-yl)propan-2-yl] benzenesulfonate has a molecular weight of 372.44 g/mol, XLogP of 3.16, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-hydroxy-3-(6-methoxynaphthalen-2-yl)propan-2-yl] benzenesulfonate is sourced from PubChem (CID 88741781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).