(1-naphthalen-1-ylnaphthalen-2-yl)methanesulfonic acid

C21H16O3S — CID 88665141

IUPAC(1-naphthalen-1-ylnaphthalen-2-yl)methanesulfonic acid
SMILESO=S(=O)(O)Cc1ccc2ccccc2c1-c1cccc2ccccc12
InChIInChI=1S/C21H16O3S/c22-25(23,24)14-17-13-12-16-7-2-4-10-19(16)21(17)20-11-5-8-15-6-1-3-9-18(15)20/h1-13H,14H2,(H,22,23,24)
InChIKeyOZPZVVPMRWMNRF-UHFFFAOYSA-N
MW348.42 g/mol
LogP5.05
Rot. Bonds3

About (1-naphthalen-1-ylnaphthalen-2-yl)methanesulfonic acid

(1-naphthalen-1-ylnaphthalen-2-yl)methanesulfonic acid (PubChem CID 88665141) has the molecular formula C21H16O3S and a molecular weight of 348.42 g/mol. Its IUPAC name is (1-naphthalen-1-ylnaphthalen-2-yl)methanesulfonic acid.

Molecular Properties

Compound Name(1-naphthalen-1-ylnaphthalen-2-yl)methanesulfonic acid
PubChem CID88665141
Molecular FormulaC21H16O3S
Molecular Weight348.42 g/mol
Exact Mass348.08
IUPAC Name(1-naphthalen-1-ylnaphthalen-2-yl)methanesulfonic acid
SMILESO=S(=O)(O)Cc1ccc2ccccc2c1-c1cccc2ccccc12
InChIInChI=1S/C21H16O3S/c22-25(23,24)14-17-13-12-16-7-2-4-10-19(16)21(17)20-11-5-8-15-6-1-3-9-18(15)20/h1-13H,14H2,(H,22,23,24)
InChIKeyOZPZVVPMRWMNRF-UHFFFAOYSA-N
XLogP5.05
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.42
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-naphthalen-1-ylnaphthalen-2-yl)methanesulfonic acid?
The IUPAC name of (1-naphthalen-1-ylnaphthalen-2-yl)methanesulfonic acid (CID 88665141) is (1-naphthalen-1-ylnaphthalen-2-yl)methanesulfonic acid.
What is the SMILES notation for (1-naphthalen-1-ylnaphthalen-2-yl)methanesulfonic acid?
The canonical SMILES for (1-naphthalen-1-ylnaphthalen-2-yl)methanesulfonic acid is O=S(=O)(O)Cc1ccc2ccccc2c1-c1cccc2ccccc12.
What is the InChIKey of (1-naphthalen-1-ylnaphthalen-2-yl)methanesulfonic acid?
The InChIKey is OZPZVVPMRWMNRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16O3S/c22-25(23,24)14-17-13-12-16-7-2-4-10-19(16)21(17)20-11-5-8-15-6-1-3-9-18(15)20/h1-13H,14H2,(H,22,23,24).
What are the key properties of (1-naphthalen-1-ylnaphthalen-2-yl)methanesulfonic acid?
(1-naphthalen-1-ylnaphthalen-2-yl)methanesulfonic acid has a molecular weight of 348.42 g/mol, XLogP of 5.05, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-naphthalen-1-ylnaphthalen-2-yl)methanesulfonic acid is sourced from PubChem (CID 88665141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).