(1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl) 5-chlorothiophene-2-sulfonate

C15H13ClO4S2 — CID 24581010

IUPAC(1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl) 5-chlorothiophene-2-sulfonate
SMILESCc1ccc(OS(=O)(=O)c2ccc(Cl)s2)c2c1C(C)CC2=O
InChIInChI=1S/C15H13ClO4S2/c1-8-3-4-11(15-10(17)7-9(2)14(8)15)20-22(18,19)13-6-5-12(16)21-13/h3-6,9H,7H2,1-2H3
InChIKeyWENPGUSJKSVJAC-UHFFFAOYSA-N
MW356.85 g/mol
LogP4.17
Rot. Bonds3

About (1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl) 5-chlorothiophene-2-sulfonate

(1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl) 5-chlorothiophene-2-sulfonate (PubChem CID 24581010) has the molecular formula C15H13ClO4S2 and a molecular weight of 356.85 g/mol. Its IUPAC name is (1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl) 5-chlorothiophene-2-sulfonate.

Molecular Properties

Compound Name(1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl) 5-chlorothiophene-2-sulfonate
PubChem CID24581010
Molecular FormulaC15H13ClO4S2
Molecular Weight356.85 g/mol
Exact Mass355.99
IUPAC Name(1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl) 5-chlorothiophene-2-sulfonate
SMILESCc1ccc(OS(=O)(=O)c2ccc(Cl)s2)c2c1C(C)CC2=O
InChIInChI=1S/C15H13ClO4S2/c1-8-3-4-11(15-10(17)7-9(2)14(8)15)20-22(18,19)13-6-5-12(16)21-13/h3-6,9H,7H2,1-2H3
InChIKeyWENPGUSJKSVJAC-UHFFFAOYSA-N
XLogP4.17
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.85
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl) 5-chlorothiophene-2-sulfonate?
The IUPAC name of (1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl) 5-chlorothiophene-2-sulfonate (CID 24581010) is (1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl) 5-chlorothiophene-2-sulfonate.
What is the SMILES notation for (1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl) 5-chlorothiophene-2-sulfonate?
The canonical SMILES for (1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl) 5-chlorothiophene-2-sulfonate is Cc1ccc(OS(=O)(=O)c2ccc(Cl)s2)c2c1C(C)CC2=O.
What is the InChIKey of (1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl) 5-chlorothiophene-2-sulfonate?
The InChIKey is WENPGUSJKSVJAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClO4S2/c1-8-3-4-11(15-10(17)7-9(2)14(8)15)20-22(18,19)13-6-5-12(16)21-13/h3-6,9H,7H2,1-2H3.
What are the key properties of (1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl) 5-chlorothiophene-2-sulfonate?
(1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl) 5-chlorothiophene-2-sulfonate has a molecular weight of 356.85 g/mol, XLogP of 4.17, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl) 5-chlorothiophene-2-sulfonate is sourced from PubChem (CID 24581010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).