(4S)-4-(4-methylphenyl)-3,4-dihydro-1,2λ6-benzoxathiine 2,2-dioxide

C30H28O6S2 — CID 139051098

IUPAC(4S)-4-(4-methylphenyl)-3,4-dihydro-1,2λ6-benzoxathiine 2,2-dioxide
SMILESCc1ccc([C@@H]2CS(=O)(=O)Oc3ccccc32)cc1.Cc1ccc([C@@H]2CS(=O)(=O)Oc3ccccc32)cc1
InChIInChI=1S/2C15H14O3S/c2*1-11-6-8-12(9-7-11)14-10-19(16,17)18-15-5-3-2-4-13(14)15/h2*2-9,14H,10H2,1H3/t2*14-/m00/s1
InChIKeyBKSJCPGILDTTFG-DXZWIFNPSA-N
MW548.68 g/mol
LogP5.70
Rot. Bonds2

About (4S)-4-(4-methylphenyl)-3,4-dihydro-1,2λ6-benzoxathiine 2,2-dioxide

(4S)-4-(4-methylphenyl)-3,4-dihydro-1,2λ6-benzoxathiine 2,2-dioxide (PubChem CID 139051098) has the molecular formula C30H28O6S2 and a molecular weight of 548.68 g/mol. Its IUPAC name is (4S)-4-(4-methylphenyl)-3,4-dihydro-1,2λ6-benzoxathiine 2,2-dioxide.

Molecular Properties

Compound Name(4S)-4-(4-methylphenyl)-3,4-dihydro-1,2λ6-benzoxathiine 2,2-dioxide
PubChem CID139051098
Molecular FormulaC30H28O6S2
Molecular Weight548.68 g/mol
Exact Mass548.13
IUPAC Name(4S)-4-(4-methylphenyl)-3,4-dihydro-1,2λ6-benzoxathiine 2,2-dioxide
SMILESCc1ccc([C@@H]2CS(=O)(=O)Oc3ccccc32)cc1.Cc1ccc([C@@H]2CS(=O)(=O)Oc3ccccc32)cc1
InChIInChI=1S/2C15H14O3S/c2*1-11-6-8-12(9-7-11)14-10-19(16,17)18-15-5-3-2-4-13(14)15/h2*2-9,14H,10H2,1H3/t2*14-/m00/s1
InChIKeyBKSJCPGILDTTFG-DXZWIFNPSA-N
XLogP5.70
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.68
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 (4S)-4-(4-methylphenyl)-3,4-dihydro-1,2λ6-benzoxathiine 2,2-dioxide?
The IUPAC name of (4S)-4-(4-methylphenyl)-3,4-dihydro-1,2λ6-benzoxathiine 2,2-dioxide (CID 139051098) is (4S)-4-(4-methylphenyl)-3,4-dihydro-1,2λ6-benzoxathiine 2,2-dioxide.
What is the SMILES notation for (4S)-4-(4-methylphenyl)-3,4-dihydro-1,2λ6-benzoxathiine 2,2-dioxide?
The canonical SMILES for (4S)-4-(4-methylphenyl)-3,4-dihydro-1,2λ6-benzoxathiine 2,2-dioxide is Cc1ccc([C@@H]2CS(=O)(=O)Oc3ccccc32)cc1.Cc1ccc([C@@H]2CS(=O)(=O)Oc3ccccc32)cc1.
What is the InChIKey of (4S)-4-(4-methylphenyl)-3,4-dihydro-1,2λ6-benzoxathiine 2,2-dioxide?
The InChIKey is BKSJCPGILDTTFG-DXZWIFNPSA-N. The full InChI is InChI=1S/2C15H14O3S/c2*1-11-6-8-12(9-7-11)14-10-19(16,17)18-15-5-3-2-4-13(14)15/h2*2-9,14H,10H2,1H3/t2*14-/m00/s1.
What are the key properties of (4S)-4-(4-methylphenyl)-3,4-dihydro-1,2λ6-benzoxathiine 2,2-dioxide?
(4S)-4-(4-methylphenyl)-3,4-dihydro-1,2λ6-benzoxathiine 2,2-dioxide has a molecular weight of 548.68 g/mol, XLogP of 5.70, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(4-methylphenyl)-3,4-dihydro-1,2λ6-benzoxathiine 2,2-dioxide is sourced from PubChem (CID 139051098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).