(6-methylnaphthalen-1-yl)methanesulfonic acid

C12H12O3S — CID 142857343

IUPAC(6-methylnaphthalen-1-yl)methanesulfonic acid
SMILESCc1ccc2c(CS(=O)(=O)O)cccc2c1
InChIInChI=1S/C12H12O3S/c1-9-5-6-12-10(7-9)3-2-4-11(12)8-16(13,14)15/h2-7H,8H2,1H3,(H,13,14,15)
InChIKeyBFCOQRMTKFRBQB-UHFFFAOYSA-N
MW236.29 g/mol
LogP2.54
Rot. Bonds2

About (6-methylnaphthalen-1-yl)methanesulfonic acid

(6-methylnaphthalen-1-yl)methanesulfonic acid (PubChem CID 142857343) has the molecular formula C12H12O3S and a molecular weight of 236.29 g/mol. Its IUPAC name is (6-methylnaphthalen-1-yl)methanesulfonic acid.

Molecular Properties

Compound Name(6-methylnaphthalen-1-yl)methanesulfonic acid
PubChem CID142857343
Molecular FormulaC12H12O3S
Molecular Weight236.29 g/mol
Exact Mass236.05
IUPAC Name(6-methylnaphthalen-1-yl)methanesulfonic acid
SMILESCc1ccc2c(CS(=O)(=O)O)cccc2c1
InChIInChI=1S/C12H12O3S/c1-9-5-6-12-10(7-9)3-2-4-11(12)8-16(13,14)15/h2-7H,8H2,1H3,(H,13,14,15)
InChIKeyBFCOQRMTKFRBQB-UHFFFAOYSA-N
XLogP2.54
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethane;1-ethyl-6-methylnaphthalene
CID 91003856
(6-methylnaphthalen-1-yl)methyl acetate
CID 13499502
1-ethyl-7-methylnaphthalene
CID 12778771
ethane;1-ethyl-7-methylnaphthalene
CID 91014752
1-(6-methylnaphthalen-1-yl)ethanone
CID 15563484
3-(6-hydroxynaphthalen-1-yl)propane-1-sulfonic acid
CID 175218357
[dimethyl(naphthalen-1-ylmethyl)-λ4-sulfanyl] hydrogen sulfate
CID 134929077
2-(2,5-dimethylphenyl)ethanesulfonic acid;(2,5-dimethylphenyl)methanesulfonic acid
CID 91079290
8-[(6-sulfonaphthalen-1-yl)methyl]naphthalene-2-sulfonic acid
CID 22833442
(2,3-dimethoxyphenyl)methanesulfonic acid
CID 174487670
sulfuric acid;1,3-xylene
CID 70361760
1-(3,5-dimethylphenyl)-6-methylnaphthalene
CID 140744317

Frequently Asked Questions

What is the IUPAC name of (6-methylnaphthalen-1-yl)methanesulfonic acid?
The IUPAC name of (6-methylnaphthalen-1-yl)methanesulfonic acid (CID 142857343) is (6-methylnaphthalen-1-yl)methanesulfonic acid.
What is the SMILES notation for (6-methylnaphthalen-1-yl)methanesulfonic acid?
The canonical SMILES for (6-methylnaphthalen-1-yl)methanesulfonic acid is Cc1ccc2c(CS(=O)(=O)O)cccc2c1.
What is the InChIKey of (6-methylnaphthalen-1-yl)methanesulfonic acid?
The InChIKey is BFCOQRMTKFRBQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O3S/c1-9-5-6-12-10(7-9)3-2-4-11(12)8-16(13,14)15/h2-7H,8H2,1H3,(H,13,14,15).
What are the key properties of (6-methylnaphthalen-1-yl)methanesulfonic acid?
(6-methylnaphthalen-1-yl)methanesulfonic acid has a molecular weight of 236.29 g/mol, XLogP of 2.54, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methylnaphthalen-1-yl)methanesulfonic acid is sourced from PubChem (CID 142857343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).