8-(1-carboxyethylsulfanyl)naphthalene-1-carboxylic acid

C14H12O4S — CID 2946575

IUPAC8-(1-carboxyethylsulfanyl)naphthalene-1-carboxylic acid
SMILESCC(Sc1cccc2cccc(C(=O)O)c12)C(=O)O
InChIInChI=1S/C14H12O4S/c1-8(13(15)16)19-11-7-3-5-9-4-2-6-10(12(9)11)14(17)18/h2-8H,1H3,(H,15,16)(H,17,18)
InChIKeyRFYPCIAIEWNLBG-UHFFFAOYSA-N
MW276.31 g/mol
LogP3.10
Rot. Bonds4

About 8-(1-carboxyethylsulfanyl)naphthalene-1-carboxylic acid

8-(1-carboxyethylsulfanyl)naphthalene-1-carboxylic acid (PubChem CID 2946575) has the molecular formula C14H12O4S and a molecular weight of 276.31 g/mol. Its IUPAC name is 8-(1-carboxyethylsulfanyl)naphthalene-1-carboxylic acid.

Molecular Properties

Compound Name8-(1-carboxyethylsulfanyl)naphthalene-1-carboxylic acid
PubChem CID2946575
Molecular FormulaC14H12O4S
Molecular Weight276.31 g/mol
Exact Mass276.05
IUPAC Name8-(1-carboxyethylsulfanyl)naphthalene-1-carboxylic acid
SMILESCC(Sc1cccc2cccc(C(=O)O)c12)C(=O)O
InChIInChI=1S/C14H12O4S/c1-8(13(15)16)19-11-7-3-5-9-4-2-6-10(12(9)11)14(17)18/h2-8H,1H3,(H,15,16)(H,17,18)
InChIKeyRFYPCIAIEWNLBG-UHFFFAOYSA-N
XLogP3.10
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 8-(1-carboxyethylsulfanyl)naphthalene-1-carboxylic acid?
The IUPAC name of 8-(1-carboxyethylsulfanyl)naphthalene-1-carboxylic acid (CID 2946575) is 8-(1-carboxyethylsulfanyl)naphthalene-1-carboxylic acid.
What is the SMILES notation for 8-(1-carboxyethylsulfanyl)naphthalene-1-carboxylic acid?
The canonical SMILES for 8-(1-carboxyethylsulfanyl)naphthalene-1-carboxylic acid is CC(Sc1cccc2cccc(C(=O)O)c12)C(=O)O.
What is the InChIKey of 8-(1-carboxyethylsulfanyl)naphthalene-1-carboxylic acid?
The InChIKey is RFYPCIAIEWNLBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O4S/c1-8(13(15)16)19-11-7-3-5-9-4-2-6-10(12(9)11)14(17)18/h2-8H,1H3,(H,15,16)(H,17,18).
What are the key properties of 8-(1-carboxyethylsulfanyl)naphthalene-1-carboxylic acid?
8-(1-carboxyethylsulfanyl)naphthalene-1-carboxylic acid has a molecular weight of 276.31 g/mol, XLogP of 3.10, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1-carboxyethylsulfanyl)naphthalene-1-carboxylic acid is sourced from PubChem (CID 2946575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).