methyl 2-prop-2-enylnaphthalene-1-sulfonate

C14H14O3S — CID 174651490

IUPACmethyl 2-prop-2-enylnaphthalene-1-sulfonate
SMILESC=CCc1ccc2ccccc2c1S(=O)(=O)OC
InChIInChI=1S/C14H14O3S/c1-3-6-12-10-9-11-7-4-5-8-13(11)14(12)18(15,16)17-2/h3-5,7-10H,1,6H2,2H3
InChIKeyKLIRTSINJDWQJA-UHFFFAOYSA-N
MW262.33 g/mol
LogP2.90
Rot. Bonds4

About methyl 2-prop-2-enylnaphthalene-1-sulfonate

methyl 2-prop-2-enylnaphthalene-1-sulfonate (PubChem CID 174651490) has the molecular formula C14H14O3S and a molecular weight of 262.33 g/mol. Its IUPAC name is methyl 2-prop-2-enylnaphthalene-1-sulfonate.

Molecular Properties

Compound Namemethyl 2-prop-2-enylnaphthalene-1-sulfonate
PubChem CID174651490
Molecular FormulaC14H14O3S
Molecular Weight262.33 g/mol
Exact Mass262.07
IUPAC Namemethyl 2-prop-2-enylnaphthalene-1-sulfonate
SMILESC=CCc1ccc2ccccc2c1S(=O)(=O)OC
InChIInChI=1S/C14H14O3S/c1-3-6-12-10-9-11-7-4-5-8-13(11)14(12)18(15,16)17-2/h3-5,7-10H,1,6H2,2H3
InChIKeyKLIRTSINJDWQJA-UHFFFAOYSA-N
XLogP2.90
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-prop-2-enylnaphthalene-1-sulfonate?
The IUPAC name of methyl 2-prop-2-enylnaphthalene-1-sulfonate (CID 174651490) is methyl 2-prop-2-enylnaphthalene-1-sulfonate.
What is the SMILES notation for methyl 2-prop-2-enylnaphthalene-1-sulfonate?
The canonical SMILES for methyl 2-prop-2-enylnaphthalene-1-sulfonate is C=CCc1ccc2ccccc2c1S(=O)(=O)OC.
What is the InChIKey of methyl 2-prop-2-enylnaphthalene-1-sulfonate?
The InChIKey is KLIRTSINJDWQJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O3S/c1-3-6-12-10-9-11-7-4-5-8-13(11)14(12)18(15,16)17-2/h3-5,7-10H,1,6H2,2H3.
What are the key properties of methyl 2-prop-2-enylnaphthalene-1-sulfonate?
methyl 2-prop-2-enylnaphthalene-1-sulfonate has a molecular weight of 262.33 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-prop-2-enylnaphthalene-1-sulfonate is sourced from PubChem (CID 174651490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).