hydroxy-(6-methoxynaphthalen-2-yl)methanesulfonic acid

C12H12O5S — CID 4161166

IUPAChydroxy-(6-methoxynaphthalen-2-yl)methanesulfonic acid
SMILESCOc1ccc2cc(C(O)S(=O)(=O)O)ccc2c1
InChIInChI=1S/C12H12O5S/c1-17-11-5-4-8-6-10(3-2-9(8)7-11)12(13)18(14,15)16/h2-7,12-13H,1H3,(H,14,15,16)
InChIKeyRSWIVIZTNNXHCQ-UHFFFAOYSA-N
MW268.29 g/mol
LogP1.73
Rot. Bonds3

About hydroxy-(6-methoxynaphthalen-2-yl)methanesulfonic acid

hydroxy-(6-methoxynaphthalen-2-yl)methanesulfonic acid (PubChem CID 4161166) has the molecular formula C12H12O5S and a molecular weight of 268.29 g/mol. Its IUPAC name is hydroxy-(6-methoxynaphthalen-2-yl)methanesulfonic acid.

Molecular Properties

Compound Namehydroxy-(6-methoxynaphthalen-2-yl)methanesulfonic acid
PubChem CID4161166
Molecular FormulaC12H12O5S
Molecular Weight268.29 g/mol
Exact Mass268.04
IUPAC Namehydroxy-(6-methoxynaphthalen-2-yl)methanesulfonic acid
SMILESCOc1ccc2cc(C(O)S(=O)(=O)O)ccc2c1
InChIInChI=1S/C12H12O5S/c1-17-11-5-4-8-6-10(3-2-9(8)7-11)12(13)18(14,15)16/h2-7,12-13H,1H3,(H,14,15,16)
InChIKeyRSWIVIZTNNXHCQ-UHFFFAOYSA-N
XLogP1.73
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-(6-methoxynaphthalen-2-yl)-4-methylpentan-3-ol
CID 79298435
amino-(6-methoxynaphthalen-2-yl)methanol
CID 116939708
1-(6-methoxynaphthalen-2-yl)-3-methylsulfonylpropan-1-ol
CID 65148590
1-(6-methoxynaphthalen-2-yl)-4-methylsulfonylbutan-1-ol
CID 65148541
2,2-dichloro-1-(6-methoxynaphthalen-2-yl)ethanol
CID 164892254
(6-methoxynaphthalen-2-yl)-(methylamino)methanol
CID 116954754
2,2,2-trifluoro-1-(6-methoxynaphthalen-2-yl)ethanesulfonyl chloride
CID 114827454
iron;6-methoxynaphthalene-2-sulfonic acid
CID 87610362
(1S)-2-amino-1-(6-methoxynaphthalen-2-yl)ethanol
CID 28743407
3-(6-methoxynaphthalen-2-yl)butan-2-one
CID 13292512
2-bromo-1-(6-methoxynaphthalen-2-yl)ethanol
CID 116863268
methyl 2-amino-2-(6-methoxynaphthalen-2-yl)acetate
CID 54022420

Frequently Asked Questions

What is the IUPAC name of hydroxy-(6-methoxynaphthalen-2-yl)methanesulfonic acid?
The IUPAC name of hydroxy-(6-methoxynaphthalen-2-yl)methanesulfonic acid (CID 4161166) is hydroxy-(6-methoxynaphthalen-2-yl)methanesulfonic acid.
What is the SMILES notation for hydroxy-(6-methoxynaphthalen-2-yl)methanesulfonic acid?
The canonical SMILES for hydroxy-(6-methoxynaphthalen-2-yl)methanesulfonic acid is COc1ccc2cc(C(O)S(=O)(=O)O)ccc2c1.
What is the InChIKey of hydroxy-(6-methoxynaphthalen-2-yl)methanesulfonic acid?
The InChIKey is RSWIVIZTNNXHCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O5S/c1-17-11-5-4-8-6-10(3-2-9(8)7-11)12(13)18(14,15)16/h2-7,12-13H,1H3,(H,14,15,16).
What are the key properties of hydroxy-(6-methoxynaphthalen-2-yl)methanesulfonic acid?
hydroxy-(6-methoxynaphthalen-2-yl)methanesulfonic acid has a molecular weight of 268.29 g/mol, XLogP of 1.73, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxy-(6-methoxynaphthalen-2-yl)methanesulfonic acid is sourced from PubChem (CID 4161166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).