2-[4-(benzenesulfonyl)phenyl]indene-1,3-dione

C21H14O4S — CID 154089135

IUPAC2-[4-(benzenesulfonyl)phenyl]indene-1,3-dione
SMILESO=C1c2ccccc2C(=O)C1c1ccc(S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C21H14O4S/c22-20-17-8-4-5-9-18(17)21(23)19(20)14-10-12-16(13-11-14)26(24,25)15-6-2-1-3-7-15/h1-13,19H
InChIKeyOQHVMQKCURYMOE-UHFFFAOYSA-N
MW362.41 g/mol
LogP3.68
Rot. Bonds3

About 2-[4-(benzenesulfonyl)phenyl]indene-1,3-dione

2-[4-(benzenesulfonyl)phenyl]indene-1,3-dione (PubChem CID 154089135) has the molecular formula C21H14O4S and a molecular weight of 362.41 g/mol. Its IUPAC name is 2-[4-(benzenesulfonyl)phenyl]indene-1,3-dione.

Molecular Properties

Compound Name2-[4-(benzenesulfonyl)phenyl]indene-1,3-dione
PubChem CID154089135
Molecular FormulaC21H14O4S
Molecular Weight362.41 g/mol
Exact Mass362.06
IUPAC Name2-[4-(benzenesulfonyl)phenyl]indene-1,3-dione
SMILESO=C1c2ccccc2C(=O)C1c1ccc(S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C21H14O4S/c22-20-17-8-4-5-9-18(17)21(23)19(20)14-10-12-16(13-11-14)26(24,25)15-6-2-1-3-7-15/h1-13,19H
InChIKeyOQHVMQKCURYMOE-UHFFFAOYSA-N
XLogP3.68
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(benzenesulfonyl)phenyl]indene-1,3-dione?
The IUPAC name of 2-[4-(benzenesulfonyl)phenyl]indene-1,3-dione (CID 154089135) is 2-[4-(benzenesulfonyl)phenyl]indene-1,3-dione.
What is the SMILES notation for 2-[4-(benzenesulfonyl)phenyl]indene-1,3-dione?
The canonical SMILES for 2-[4-(benzenesulfonyl)phenyl]indene-1,3-dione is O=C1c2ccccc2C(=O)C1c1ccc(S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 2-[4-(benzenesulfonyl)phenyl]indene-1,3-dione?
The InChIKey is OQHVMQKCURYMOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14O4S/c22-20-17-8-4-5-9-18(17)21(23)19(20)14-10-12-16(13-11-14)26(24,25)15-6-2-1-3-7-15/h1-13,19H.
What are the key properties of 2-[4-(benzenesulfonyl)phenyl]indene-1,3-dione?
2-[4-(benzenesulfonyl)phenyl]indene-1,3-dione has a molecular weight of 362.41 g/mol, XLogP of 3.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(benzenesulfonyl)phenyl]indene-1,3-dione is sourced from PubChem (CID 154089135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).