1-hydroxy-4-methylsulfonylnaphthalene-2-carbaldehyde

C12H10O4S — CID 162383763

IUPAC1-hydroxy-4-methylsulfonylnaphthalene-2-carbaldehyde
SMILESCS(=O)(=O)c1cc(C=O)c(O)c2ccccc12
InChIInChI=1S/C12H10O4S/c1-17(15,16)11-6-8(7-13)12(14)10-5-3-2-4-9(10)11/h2-7,14H,1H3
InChIKeyFOWLFQFNWCVEOP-UHFFFAOYSA-N
MW250.28 g/mol
LogP1.76
Rot. Bonds2

About 1-hydroxy-4-methylsulfonylnaphthalene-2-carbaldehyde

1-hydroxy-4-methylsulfonylnaphthalene-2-carbaldehyde (PubChem CID 162383763) has the molecular formula C12H10O4S and a molecular weight of 250.28 g/mol. Its IUPAC name is 1-hydroxy-4-methylsulfonylnaphthalene-2-carbaldehyde.

Molecular Properties

Compound Name1-hydroxy-4-methylsulfonylnaphthalene-2-carbaldehyde
PubChem CID162383763
Molecular FormulaC12H10O4S
Molecular Weight250.28 g/mol
Exact Mass250.03
IUPAC Name1-hydroxy-4-methylsulfonylnaphthalene-2-carbaldehyde
SMILESCS(=O)(=O)c1cc(C=O)c(O)c2ccccc12
InChIInChI=1S/C12H10O4S/c1-17(15,16)11-6-8(7-13)12(14)10-5-3-2-4-9(10)11/h2-7,14H,1H3
InChIKeyFOWLFQFNWCVEOP-UHFFFAOYSA-N
XLogP1.76
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.28
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-4-methylsulfonylnaphthalene-2-carbaldehyde?
The IUPAC name of 1-hydroxy-4-methylsulfonylnaphthalene-2-carbaldehyde (CID 162383763) is 1-hydroxy-4-methylsulfonylnaphthalene-2-carbaldehyde.
What is the SMILES notation for 1-hydroxy-4-methylsulfonylnaphthalene-2-carbaldehyde?
The canonical SMILES for 1-hydroxy-4-methylsulfonylnaphthalene-2-carbaldehyde is CS(=O)(=O)c1cc(C=O)c(O)c2ccccc12.
What is the InChIKey of 1-hydroxy-4-methylsulfonylnaphthalene-2-carbaldehyde?
The InChIKey is FOWLFQFNWCVEOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O4S/c1-17(15,16)11-6-8(7-13)12(14)10-5-3-2-4-9(10)11/h2-7,14H,1H3.
What are the key properties of 1-hydroxy-4-methylsulfonylnaphthalene-2-carbaldehyde?
1-hydroxy-4-methylsulfonylnaphthalene-2-carbaldehyde has a molecular weight of 250.28 g/mol, XLogP of 1.76, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-4-methylsulfonylnaphthalene-2-carbaldehyde is sourced from PubChem (CID 162383763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).