2-[4-(2,5-dimethylphenyl)sulfonylimino-1-oxonaphthalen-2-yl]sulfanylacetic acid

C20H17NO5S2 — CID 1178992

IUPAC2-[4-(2,5-dimethylphenyl)sulfonylimino-1-oxonaphthalen-2-yl]sulfanylacetic acid
SMILESCc1ccc(C)c(S(=O)(=O)N=C2C=C(SCC(=O)O)C(=O)c3ccccc32)c1
InChIInChI=1S/C20H17NO5S2/c1-12-7-8-13(2)18(9-12)28(25,26)21-16-10-17(27-11-19(22)23)20(24)15-6-4-3-5-14(15)16/h3-10H,11H2,1-2H3,(H,22,23)
InChIKeyPPLCZNMWAXZCTP-UHFFFAOYSA-N
MW415.49 g/mol
LogP3.38
Rot. Bonds5

About 2-[4-(2,5-dimethylphenyl)sulfonylimino-1-oxonaphthalen-2-yl]sulfanylacetic acid

2-[4-(2,5-dimethylphenyl)sulfonylimino-1-oxonaphthalen-2-yl]sulfanylacetic acid (PubChem CID 1178992) has the molecular formula C20H17NO5S2 and a molecular weight of 415.49 g/mol. Its IUPAC name is 2-[4-(2,5-dimethylphenyl)sulfonylimino-1-oxonaphthalen-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[4-(2,5-dimethylphenyl)sulfonylimino-1-oxonaphthalen-2-yl]sulfanylacetic acid
PubChem CID1178992
Molecular FormulaC20H17NO5S2
Molecular Weight415.49 g/mol
Exact Mass415.05
IUPAC Name2-[4-(2,5-dimethylphenyl)sulfonylimino-1-oxonaphthalen-2-yl]sulfanylacetic acid
SMILESCc1ccc(C)c(S(=O)(=O)N=C2C=C(SCC(=O)O)C(=O)c3ccccc32)c1
InChIInChI=1S/C20H17NO5S2/c1-12-7-8-13(2)18(9-12)28(25,26)21-16-10-17(27-11-19(22)23)20(24)15-6-4-3-5-14(15)16/h3-10H,11H2,1-2H3,(H,22,23)
InChIKeyPPLCZNMWAXZCTP-UHFFFAOYSA-N
XLogP3.38
TPSA100.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,5-dimethylphenyl)sulfonylimino-1-oxonaphthalen-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[4-(2,5-dimethylphenyl)sulfonylimino-1-oxonaphthalen-2-yl]sulfanylacetic acid (CID 1178992) is 2-[4-(2,5-dimethylphenyl)sulfonylimino-1-oxonaphthalen-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[4-(2,5-dimethylphenyl)sulfonylimino-1-oxonaphthalen-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[4-(2,5-dimethylphenyl)sulfonylimino-1-oxonaphthalen-2-yl]sulfanylacetic acid is Cc1ccc(C)c(S(=O)(=O)N=C2C=C(SCC(=O)O)C(=O)c3ccccc32)c1.
What is the InChIKey of 2-[4-(2,5-dimethylphenyl)sulfonylimino-1-oxonaphthalen-2-yl]sulfanylacetic acid?
The InChIKey is PPLCZNMWAXZCTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO5S2/c1-12-7-8-13(2)18(9-12)28(25,26)21-16-10-17(27-11-19(22)23)20(24)15-6-4-3-5-14(15)16/h3-10H,11H2,1-2H3,(H,22,23).
What are the key properties of 2-[4-(2,5-dimethylphenyl)sulfonylimino-1-oxonaphthalen-2-yl]sulfanylacetic acid?
2-[4-(2,5-dimethylphenyl)sulfonylimino-1-oxonaphthalen-2-yl]sulfanylacetic acid has a molecular weight of 415.49 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,5-dimethylphenyl)sulfonylimino-1-oxonaphthalen-2-yl]sulfanylacetic acid is sourced from PubChem (CID 1178992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).