2-(6-methylsulfonylnaphthalen-2-yl)propanoic acid

C14H14O4S — CID 129056875

IUPAC2-(6-methylsulfonylnaphthalen-2-yl)propanoic acid
SMILESCC(C(=O)O)c1ccc2cc(S(C)(=O)=O)ccc2c1
InChIInChI=1S/C14H14O4S/c1-9(14(15)16)10-3-4-12-8-13(19(2,17)18)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16)
InChIKeyXPNATLBDTWYQNM-UHFFFAOYSA-N
MW278.33 g/mol
LogP2.43
Rot. Bonds3

About 2-(6-methylsulfonylnaphthalen-2-yl)propanoic acid

2-(6-methylsulfonylnaphthalen-2-yl)propanoic acid (PubChem CID 129056875) has the molecular formula C14H14O4S and a molecular weight of 278.33 g/mol. Its IUPAC name is 2-(6-methylsulfonylnaphthalen-2-yl)propanoic acid.

Molecular Properties

Compound Name2-(6-methylsulfonylnaphthalen-2-yl)propanoic acid
PubChem CID129056875
Molecular FormulaC14H14O4S
Molecular Weight278.33 g/mol
Exact Mass278.06
IUPAC Name2-(6-methylsulfonylnaphthalen-2-yl)propanoic acid
SMILESCC(C(=O)O)c1ccc2cc(S(C)(=O)=O)ccc2c1
InChIInChI=1S/C14H14O4S/c1-9(14(15)16)10-3-4-12-8-13(19(2,17)18)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16)
InChIKeyXPNATLBDTWYQNM-UHFFFAOYSA-N
XLogP2.43
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(6-methylsulfonylnaphthalen-2-yl)propanoic acid?
The IUPAC name of 2-(6-methylsulfonylnaphthalen-2-yl)propanoic acid (CID 129056875) is 2-(6-methylsulfonylnaphthalen-2-yl)propanoic acid.
What is the SMILES notation for 2-(6-methylsulfonylnaphthalen-2-yl)propanoic acid?
The canonical SMILES for 2-(6-methylsulfonylnaphthalen-2-yl)propanoic acid is CC(C(=O)O)c1ccc2cc(S(C)(=O)=O)ccc2c1.
What is the InChIKey of 2-(6-methylsulfonylnaphthalen-2-yl)propanoic acid?
The InChIKey is XPNATLBDTWYQNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O4S/c1-9(14(15)16)10-3-4-12-8-13(19(2,17)18)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16).
What are the key properties of 2-(6-methylsulfonylnaphthalen-2-yl)propanoic acid?
2-(6-methylsulfonylnaphthalen-2-yl)propanoic acid has a molecular weight of 278.33 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methylsulfonylnaphthalen-2-yl)propanoic acid is sourced from PubChem (CID 129056875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).