(5-bromo-2,3-dihydro-1H-inden-2-yl) 4-chlorobenzenesulfonate

C15H12BrClO3S — CID 15637819

IUPAC(5-bromo-2,3-dihydro-1H-inden-2-yl) 4-chlorobenzenesulfonate
SMILESO=S(=O)(OC1Cc2ccc(Br)cc2C1)c1ccc(Cl)cc1
InChIInChI=1S/C15H12BrClO3S/c16-12-2-1-10-8-14(9-11(10)7-12)20-21(18,19)15-5-3-13(17)4-6-15/h1-7,14H,8-9H2
InChIKeyMNJDUPWSIRFUIX-UHFFFAOYSA-N
MW387.68 g/mol
LogP3.98
Rot. Bonds3

About (5-bromo-2,3-dihydro-1H-inden-2-yl) 4-chlorobenzenesulfonate

(5-bromo-2,3-dihydro-1H-inden-2-yl) 4-chlorobenzenesulfonate (PubChem CID 15637819) has the molecular formula C15H12BrClO3S and a molecular weight of 387.68 g/mol. Its IUPAC name is (5-bromo-2,3-dihydro-1H-inden-2-yl) 4-chlorobenzenesulfonate.

Molecular Properties

Compound Name(5-bromo-2,3-dihydro-1H-inden-2-yl) 4-chlorobenzenesulfonate
PubChem CID15637819
Molecular FormulaC15H12BrClO3S
Molecular Weight387.68 g/mol
Exact Mass385.94
IUPAC Name(5-bromo-2,3-dihydro-1H-inden-2-yl) 4-chlorobenzenesulfonate
SMILESO=S(=O)(OC1Cc2ccc(Br)cc2C1)c1ccc(Cl)cc1
InChIInChI=1S/C15H12BrClO3S/c16-12-2-1-10-8-14(9-11(10)7-12)20-21(18,19)15-5-3-13(17)4-6-15/h1-7,14H,8-9H2
InChIKeyMNJDUPWSIRFUIX-UHFFFAOYSA-N
XLogP3.98
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.68
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (5-bromo-2,3-dihydro-1H-inden-2-yl) 4-chlorobenzenesulfonate?
The IUPAC name of (5-bromo-2,3-dihydro-1H-inden-2-yl) 4-chlorobenzenesulfonate (CID 15637819) is (5-bromo-2,3-dihydro-1H-inden-2-yl) 4-chlorobenzenesulfonate.
What is the SMILES notation for (5-bromo-2,3-dihydro-1H-inden-2-yl) 4-chlorobenzenesulfonate?
The canonical SMILES for (5-bromo-2,3-dihydro-1H-inden-2-yl) 4-chlorobenzenesulfonate is O=S(=O)(OC1Cc2ccc(Br)cc2C1)c1ccc(Cl)cc1.
What is the InChIKey of (5-bromo-2,3-dihydro-1H-inden-2-yl) 4-chlorobenzenesulfonate?
The InChIKey is MNJDUPWSIRFUIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrClO3S/c16-12-2-1-10-8-14(9-11(10)7-12)20-21(18,19)15-5-3-13(17)4-6-15/h1-7,14H,8-9H2.
What are the key properties of (5-bromo-2,3-dihydro-1H-inden-2-yl) 4-chlorobenzenesulfonate?
(5-bromo-2,3-dihydro-1H-inden-2-yl) 4-chlorobenzenesulfonate has a molecular weight of 387.68 g/mol, XLogP of 3.98, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-2,3-dihydro-1H-inden-2-yl) 4-chlorobenzenesulfonate is sourced from PubChem (CID 15637819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).