benzyl 1-formylnaphthalene-2-sulfonate

C18H14O4S — CID 87370141

IUPACbenzyl 1-formylnaphthalene-2-sulfonate
SMILESO=Cc1c(S(=O)(=O)OCc2ccccc2)ccc2ccccc12
InChIInChI=1S/C18H14O4S/c19-12-17-16-9-5-4-8-15(16)10-11-18(17)23(20,21)22-13-14-6-2-1-3-7-14/h1-12H,13H2
InChIKeyKLMCBLPVTHYAJQ-UHFFFAOYSA-N
MW326.37 g/mol
LogP3.56
Rot. Bonds5

About benzyl 1-formylnaphthalene-2-sulfonate

benzyl 1-formylnaphthalene-2-sulfonate (PubChem CID 87370141) has the molecular formula C18H14O4S and a molecular weight of 326.37 g/mol. Its IUPAC name is benzyl 1-formylnaphthalene-2-sulfonate.

Molecular Properties

Compound Namebenzyl 1-formylnaphthalene-2-sulfonate
PubChem CID87370141
Molecular FormulaC18H14O4S
Molecular Weight326.37 g/mol
Exact Mass326.06
IUPAC Namebenzyl 1-formylnaphthalene-2-sulfonate
SMILESO=Cc1c(S(=O)(=O)OCc2ccccc2)ccc2ccccc12
InChIInChI=1S/C18H14O4S/c19-12-17-16-9-5-4-8-15(16)10-11-18(17)23(20,21)22-13-14-6-2-1-3-7-14/h1-12H,13H2
InChIKeyKLMCBLPVTHYAJQ-UHFFFAOYSA-N
XLogP3.56
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.37
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl 1-formylnaphthalene-2-sulfonate?
The IUPAC name of benzyl 1-formylnaphthalene-2-sulfonate (CID 87370141) is benzyl 1-formylnaphthalene-2-sulfonate.
What is the SMILES notation for benzyl 1-formylnaphthalene-2-sulfonate?
The canonical SMILES for benzyl 1-formylnaphthalene-2-sulfonate is O=Cc1c(S(=O)(=O)OCc2ccccc2)ccc2ccccc12.
What is the InChIKey of benzyl 1-formylnaphthalene-2-sulfonate?
The InChIKey is KLMCBLPVTHYAJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14O4S/c19-12-17-16-9-5-4-8-15(16)10-11-18(17)23(20,21)22-13-14-6-2-1-3-7-14/h1-12H,13H2.
What are the key properties of benzyl 1-formylnaphthalene-2-sulfonate?
benzyl 1-formylnaphthalene-2-sulfonate has a molecular weight of 326.37 g/mol, XLogP of 3.56, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-formylnaphthalene-2-sulfonate is sourced from PubChem (CID 87370141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).