2-methyl-1-oxo-4-sulfanylidene-3H-naphthalene-2-sulfonic acid

C11H10O4S2 — CID 89357218

IUPAC2-methyl-1-oxo-4-sulfanylidene-3H-naphthalene-2-sulfonic acid
SMILESCC1(S(=O)(=O)O)CC(=S)c2ccccc2C1=O
InChIInChI=1S/C11H10O4S2/c1-11(17(13,14)15)6-9(16)7-4-2-3-5-8(7)10(11)12/h2-5H,6H2,1H3,(H,13,14,15)
InChIKeyWOGQFOSSNYQONI-UHFFFAOYSA-N
MW270.33 g/mol
LogP1.64
Rot. Bonds1

About 2-methyl-1-oxo-4-sulfanylidene-3H-naphthalene-2-sulfonic acid

2-methyl-1-oxo-4-sulfanylidene-3H-naphthalene-2-sulfonic acid (PubChem CID 89357218) has the molecular formula C11H10O4S2 and a molecular weight of 270.33 g/mol. Its IUPAC name is 2-methyl-1-oxo-4-sulfanylidene-3H-naphthalene-2-sulfonic acid.

Molecular Properties

Compound Name2-methyl-1-oxo-4-sulfanylidene-3H-naphthalene-2-sulfonic acid
PubChem CID89357218
Molecular FormulaC11H10O4S2
Molecular Weight270.33 g/mol
Exact Mass270.00
IUPAC Name2-methyl-1-oxo-4-sulfanylidene-3H-naphthalene-2-sulfonic acid
SMILESCC1(S(=O)(=O)O)CC(=S)c2ccccc2C1=O
InChIInChI=1S/C11H10O4S2/c1-11(17(13,14)15)6-9(16)7-4-2-3-5-8(7)10(11)12/h2-5H,6H2,1H3,(H,13,14,15)
InChIKeyWOGQFOSSNYQONI-UHFFFAOYSA-N
XLogP1.64
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-oxo-4-sulfanylidene-3H-naphthalene-2-sulfonic acid?
The IUPAC name of 2-methyl-1-oxo-4-sulfanylidene-3H-naphthalene-2-sulfonic acid (CID 89357218) is 2-methyl-1-oxo-4-sulfanylidene-3H-naphthalene-2-sulfonic acid.
What is the SMILES notation for 2-methyl-1-oxo-4-sulfanylidene-3H-naphthalene-2-sulfonic acid?
The canonical SMILES for 2-methyl-1-oxo-4-sulfanylidene-3H-naphthalene-2-sulfonic acid is CC1(S(=O)(=O)O)CC(=S)c2ccccc2C1=O.
What is the InChIKey of 2-methyl-1-oxo-4-sulfanylidene-3H-naphthalene-2-sulfonic acid?
The InChIKey is WOGQFOSSNYQONI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O4S2/c1-11(17(13,14)15)6-9(16)7-4-2-3-5-8(7)10(11)12/h2-5H,6H2,1H3,(H,13,14,15).
What are the key properties of 2-methyl-1-oxo-4-sulfanylidene-3H-naphthalene-2-sulfonic acid?
2-methyl-1-oxo-4-sulfanylidene-3H-naphthalene-2-sulfonic acid has a molecular weight of 270.33 g/mol, XLogP of 1.64, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-oxo-4-sulfanylidene-3H-naphthalene-2-sulfonic acid is sourced from PubChem (CID 89357218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).