4-(4-methylsulfonylphenyl)naphthalene-1-carbaldehyde

C18H14O3S — CID 171127399

IUPAC4-(4-methylsulfonylphenyl)naphthalene-1-carbaldehyde
SMILESCS(=O)(=O)c1ccc(-c2ccc(C=O)c3ccccc23)cc1
InChIInChI=1S/C18H14O3S/c1-22(20,21)15-9-6-13(7-10-15)17-11-8-14(12-19)16-4-2-3-5-18(16)17/h2-12H,1H3
InChIKeyNTCQEBLUVURMST-UHFFFAOYSA-N
MW310.37 g/mol
LogP3.72
Rot. Bonds3

About 4-(4-methylsulfonylphenyl)naphthalene-1-carbaldehyde

4-(4-methylsulfonylphenyl)naphthalene-1-carbaldehyde (PubChem CID 171127399) has the molecular formula C18H14O3S and a molecular weight of 310.37 g/mol. Its IUPAC name is 4-(4-methylsulfonylphenyl)naphthalene-1-carbaldehyde.

Molecular Properties

Compound Name4-(4-methylsulfonylphenyl)naphthalene-1-carbaldehyde
PubChem CID171127399
Molecular FormulaC18H14O3S
Molecular Weight310.37 g/mol
Exact Mass310.07
IUPAC Name4-(4-methylsulfonylphenyl)naphthalene-1-carbaldehyde
SMILESCS(=O)(=O)c1ccc(-c2ccc(C=O)c3ccccc23)cc1
InChIInChI=1S/C18H14O3S/c1-22(20,21)15-9-6-13(7-10-15)17-11-8-14(12-19)16-4-2-3-5-18(16)17/h2-12H,1H3
InChIKeyNTCQEBLUVURMST-UHFFFAOYSA-N
XLogP3.72
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.37
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylsulfonylphenyl)naphthalene-1-carbaldehyde?
The IUPAC name of 4-(4-methylsulfonylphenyl)naphthalene-1-carbaldehyde (CID 171127399) is 4-(4-methylsulfonylphenyl)naphthalene-1-carbaldehyde.
What is the SMILES notation for 4-(4-methylsulfonylphenyl)naphthalene-1-carbaldehyde?
The canonical SMILES for 4-(4-methylsulfonylphenyl)naphthalene-1-carbaldehyde is CS(=O)(=O)c1ccc(-c2ccc(C=O)c3ccccc23)cc1.
What is the InChIKey of 4-(4-methylsulfonylphenyl)naphthalene-1-carbaldehyde?
The InChIKey is NTCQEBLUVURMST-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14O3S/c1-22(20,21)15-9-6-13(7-10-15)17-11-8-14(12-19)16-4-2-3-5-18(16)17/h2-12H,1H3.
What are the key properties of 4-(4-methylsulfonylphenyl)naphthalene-1-carbaldehyde?
4-(4-methylsulfonylphenyl)naphthalene-1-carbaldehyde has a molecular weight of 310.37 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylsulfonylphenyl)naphthalene-1-carbaldehyde is sourced from PubChem (CID 171127399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).