methyl 2-ethylnaphthalene-1-sulfonate

C13H14O3S — CID 20566166

IUPACmethyl 2-ethylnaphthalene-1-sulfonate
SMILESCCc1ccc2ccccc2c1S(=O)(=O)OC
InChIInChI=1S/C13H14O3S/c1-3-10-8-9-11-6-4-5-7-12(11)13(10)17(14,15)16-2/h4-9H,3H2,1-2H3
InChIKeyPEYSDDKBVKTYKD-UHFFFAOYSA-N
MW250.32 g/mol
LogP2.74
Rot. Bonds3

About methyl 2-ethylnaphthalene-1-sulfonate

methyl 2-ethylnaphthalene-1-sulfonate (PubChem CID 20566166) has the molecular formula C13H14O3S and a molecular weight of 250.32 g/mol. Its IUPAC name is methyl 2-ethylnaphthalene-1-sulfonate.

Molecular Properties

Compound Namemethyl 2-ethylnaphthalene-1-sulfonate
PubChem CID20566166
Molecular FormulaC13H14O3S
Molecular Weight250.32 g/mol
Exact Mass250.07
IUPAC Namemethyl 2-ethylnaphthalene-1-sulfonate
SMILESCCc1ccc2ccccc2c1S(=O)(=O)OC
InChIInChI=1S/C13H14O3S/c1-3-10-8-9-11-6-4-5-7-12(11)13(10)17(14,15)16-2/h4-9H,3H2,1-2H3
InChIKeyPEYSDDKBVKTYKD-UHFFFAOYSA-N
XLogP2.74
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 52.74
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 2-prop-2-enylnaphthalene-1-sulfonate
CID 174651490
methyl 2-methylnaphthalene-1-sulfonate
CID 59911748
2-ethyl-1-(2-ethylnaphthalen-1-yl)oxynaphthalene
CID 23191166
methyl 2,3-bis(ethenyl)naphthalene-1-sulfonate
CID 150256268
tetradecyl 2-tetradecylnaphthalene-1-sulfonate
CID 87073047
formaldehyde;methyl naphthalene-1-sulfonate
CID 87369958
sodium;hydride;nonyl 2-nonylnaphthalene-1-sulfonate
CID 173354968
CID 173411630
CID 173411630
ethane;2-ethylnaphthalene-1-carbaldehyde
CID 91261169
azane;1-ethylnaphthalene
CID 19048185
CID 69106852
CID 69106852
1-ethylnaphthalene;pyrene
CID 174849884

Frequently Asked Questions

What is the IUPAC name of methyl 2-ethylnaphthalene-1-sulfonate?
The IUPAC name of methyl 2-ethylnaphthalene-1-sulfonate (CID 20566166) is methyl 2-ethylnaphthalene-1-sulfonate.
What is the SMILES notation for methyl 2-ethylnaphthalene-1-sulfonate?
The canonical SMILES for methyl 2-ethylnaphthalene-1-sulfonate is CCc1ccc2ccccc2c1S(=O)(=O)OC.
What is the InChIKey of methyl 2-ethylnaphthalene-1-sulfonate?
The InChIKey is PEYSDDKBVKTYKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3S/c1-3-10-8-9-11-6-4-5-7-12(11)13(10)17(14,15)16-2/h4-9H,3H2,1-2H3.
What are the key properties of methyl 2-ethylnaphthalene-1-sulfonate?
methyl 2-ethylnaphthalene-1-sulfonate has a molecular weight of 250.32 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethylnaphthalene-1-sulfonate is sourced from PubChem (CID 20566166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).