(1-hydroxy-2-phenyl-2,3-dihydroinden-1-yl) 4-methylbenzenesulfonate

C22H20O4S — CID 155090751

IUPAC(1-hydroxy-2-phenyl-2,3-dihydroinden-1-yl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2(O)c3ccccc3CC2c2ccccc2)cc1
InChIInChI=1S/C22H20O4S/c1-16-11-13-19(14-12-16)27(24,25)26-22(23)20-10-6-5-9-18(20)15-21(22)17-7-3-2-4-8-17/h2-14,21,23H,15H2,1H3
InChIKeyVABKJFKRORQNJD-UHFFFAOYSA-N
MW380.47 g/mol
LogP3.89
Rot. Bonds4

About (1-hydroxy-2-phenyl-2,3-dihydroinden-1-yl) 4-methylbenzenesulfonate

(1-hydroxy-2-phenyl-2,3-dihydroinden-1-yl) 4-methylbenzenesulfonate (PubChem CID 155090751) has the molecular formula C22H20O4S and a molecular weight of 380.47 g/mol. Its IUPAC name is (1-hydroxy-2-phenyl-2,3-dihydroinden-1-yl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(1-hydroxy-2-phenyl-2,3-dihydroinden-1-yl) 4-methylbenzenesulfonate
PubChem CID155090751
Molecular FormulaC22H20O4S
Molecular Weight380.47 g/mol
Exact Mass380.11
IUPAC Name(1-hydroxy-2-phenyl-2,3-dihydroinden-1-yl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2(O)c3ccccc3CC2c2ccccc2)cc1
InChIInChI=1S/C22H20O4S/c1-16-11-13-19(14-12-16)27(24,25)26-22(23)20-10-6-5-9-18(20)15-21(22)17-7-3-2-4-8-17/h2-14,21,23H,15H2,1H3
InChIKeyVABKJFKRORQNJD-UHFFFAOYSA-N
XLogP3.89
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze (1-hydroxy-2-phenyl-2,3-dihydroinden-1-yl) 4-methylbenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1-hydroxy-2-phenyl-2,3-dihydroinden-1-yl) 4-methylbenzenesulfonate?
The IUPAC name of (1-hydroxy-2-phenyl-2,3-dihydroinden-1-yl) 4-methylbenzenesulfonate (CID 155090751) is (1-hydroxy-2-phenyl-2,3-dihydroinden-1-yl) 4-methylbenzenesulfonate.
What is the SMILES notation for (1-hydroxy-2-phenyl-2,3-dihydroinden-1-yl) 4-methylbenzenesulfonate?
The canonical SMILES for (1-hydroxy-2-phenyl-2,3-dihydroinden-1-yl) 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC2(O)c3ccccc3CC2c2ccccc2)cc1.
What is the InChIKey of (1-hydroxy-2-phenyl-2,3-dihydroinden-1-yl) 4-methylbenzenesulfonate?
The InChIKey is VABKJFKRORQNJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20O4S/c1-16-11-13-19(14-12-16)27(24,25)26-22(23)20-10-6-5-9-18(20)15-21(22)17-7-3-2-4-8-17/h2-14,21,23H,15H2,1H3.
What are the key properties of (1-hydroxy-2-phenyl-2,3-dihydroinden-1-yl) 4-methylbenzenesulfonate?
(1-hydroxy-2-phenyl-2,3-dihydroinden-1-yl) 4-methylbenzenesulfonate has a molecular weight of 380.47 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-hydroxy-2-phenyl-2,3-dihydroinden-1-yl) 4-methylbenzenesulfonate is sourced from PubChem (CID 155090751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).