methyl 6-methylnaphthalene-2-sulfonate

C12H12O3S — CID 101111367

IUPACmethyl 6-methylnaphthalene-2-sulfonate
SMILESCOS(=O)(=O)c1ccc2cc(C)ccc2c1
InChIInChI=1S/C12H12O3S/c1-9-3-4-11-8-12(16(13,14)15-2)6-5-10(11)7-9/h3-8H,1-2H3
InChIKeyRYGXDEGNTCCYJD-UHFFFAOYSA-N
MW236.29 g/mol
LogP2.48
Rot. Bonds2

About methyl 6-methylnaphthalene-2-sulfonate

methyl 6-methylnaphthalene-2-sulfonate (PubChem CID 101111367) has the molecular formula C12H12O3S and a molecular weight of 236.29 g/mol. Its IUPAC name is methyl 6-methylnaphthalene-2-sulfonate.

Molecular Properties

Compound Namemethyl 6-methylnaphthalene-2-sulfonate
PubChem CID101111367
Molecular FormulaC12H12O3S
Molecular Weight236.29 g/mol
Exact Mass236.05
IUPAC Namemethyl 6-methylnaphthalene-2-sulfonate
SMILESCOS(=O)(=O)c1ccc2cc(C)ccc2c1
InChIInChI=1S/C12H12O3S/c1-9-3-4-11-8-12(16(13,14)15-2)6-5-10(11)7-9/h3-8H,1-2H3
InChIKeyRYGXDEGNTCCYJD-UHFFFAOYSA-N
XLogP2.48
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-methylbenzenesulfonate;hydrofluoride
CID 158630886
methyl 4-methylbenzenesulfonate;phosphane
CID 87524862
methyl 4-methylbenzenesulfonate;zinc
CID 174756808
methyl methanesulfonate;bis(methyl 4-methylbenzenesulfonate)
CID 159322206
sodium;hydride;6-methylnaphthalene-2-sulfonic acid
CID 173399427
7-methylnaphthalene-2-sulfonyl chloride
CID 10824001
dimethyl benzene-1,3-disulfonate
CID 19918774
methyl 4-[(6-methylnaphthalen-1-yl)diazenyl]benzenesulfonate
CID 23591280
ethyl 4-methylbenzenesulfonate;methyl 4-methylbenzenesulfonate
CID 159715992
methoxy naphthalene-2-sulfonate
CID 154112569
methyl 6-(cyclopropen-1-yl)-5-[(4-methylphenyl)diazenyl]naphthalene-2-sulfonate
CID 143098265
methyl 5-methyl-2-(4-methylsulfonylphenoxy)benzenesulfonate
CID 159087362

Frequently Asked Questions

What is the IUPAC name of methyl 6-methylnaphthalene-2-sulfonate?
The IUPAC name of methyl 6-methylnaphthalene-2-sulfonate (CID 101111367) is methyl 6-methylnaphthalene-2-sulfonate.
What is the SMILES notation for methyl 6-methylnaphthalene-2-sulfonate?
The canonical SMILES for methyl 6-methylnaphthalene-2-sulfonate is COS(=O)(=O)c1ccc2cc(C)ccc2c1.
What is the InChIKey of methyl 6-methylnaphthalene-2-sulfonate?
The InChIKey is RYGXDEGNTCCYJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O3S/c1-9-3-4-11-8-12(16(13,14)15-2)6-5-10(11)7-9/h3-8H,1-2H3.
What are the key properties of methyl 6-methylnaphthalene-2-sulfonate?
methyl 6-methylnaphthalene-2-sulfonate has a molecular weight of 236.29 g/mol, XLogP of 2.48, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-methylnaphthalene-2-sulfonate is sourced from PubChem (CID 101111367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).