phenyl 2-quinolin-2-ylsulfanylethanesulfonate

C17H15NO3S2 — CID 40661632

IUPACphenyl 2-quinolin-2-ylsulfanylethanesulfonate
SMILESO=S(=O)(CCSc1ccc2ccccc2n1)Oc1ccccc1
InChIInChI=1S/C17H15NO3S2/c19-23(20,21-15-7-2-1-3-8-15)13-12-22-17-11-10-14-6-4-5-9-16(14)18-17/h1-11H,12-13H2
InChIKeyNNDUDBDBILQDIH-UHFFFAOYSA-N
MW345.44 g/mol
LogP3.74
Rot. Bonds6

About phenyl 2-quinolin-2-ylsulfanylethanesulfonate

phenyl 2-quinolin-2-ylsulfanylethanesulfonate (PubChem CID 40661632) has the molecular formula C17H15NO3S2 and a molecular weight of 345.44 g/mol. Its IUPAC name is phenyl 2-quinolin-2-ylsulfanylethanesulfonate.

Molecular Properties

Compound Namephenyl 2-quinolin-2-ylsulfanylethanesulfonate
PubChem CID40661632
Molecular FormulaC17H15NO3S2
Molecular Weight345.44 g/mol
Exact Mass345.05
IUPAC Namephenyl 2-quinolin-2-ylsulfanylethanesulfonate
SMILESO=S(=O)(CCSc1ccc2ccccc2n1)Oc1ccccc1
InChIInChI=1S/C17H15NO3S2/c19-23(20,21-15-7-2-1-3-8-15)13-12-22-17-11-10-14-6-4-5-9-16(14)18-17/h1-11H,12-13H2
InChIKeyNNDUDBDBILQDIH-UHFFFAOYSA-N
XLogP3.74
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 53.74
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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Related Compounds

9-Ethenylsulfonyl-2,7-dimethoxyacridine
CID 395402
(2-Phenylquinolin-4-yl) 4-methylbenzenesulfonate
CID 363320
(2-Phenylquinolin-4-yl) methanesulfonate
CID 14954068
2-Benzylsulfonyl-6-fluoroquinoline
CID 177638865
2-Methyl-8-quinolinyl benzenesulfonate
CID 1612658
2-((Phenylsulfonyl)methyl)quinoline
CID 13528844
2-(((4-Fluorophenyl)sulfonyl)methyl)quinolin-8-ol
CID 134716316
2-[[4-(Trifluoromethoxy)phenyl]sulfonylmethyl]quinoline
CID 176429940
2-(Benzenesulfonyl)quinoline
CID 12378952
Tosyloxyquinoline
CID 12567107
2-[(4-Methoxyphenyl)sulfonylmethyl]quinoline
CID 141532855
2-(Benzenesulfonylmethyl)quinolin-8-ol
CID 141532857

Frequently Asked Questions

What is the IUPAC name of phenyl 2-quinolin-2-ylsulfanylethanesulfonate?
The IUPAC name of phenyl 2-quinolin-2-ylsulfanylethanesulfonate (CID 40661632) is phenyl 2-quinolin-2-ylsulfanylethanesulfonate.
What is the SMILES notation for phenyl 2-quinolin-2-ylsulfanylethanesulfonate?
The canonical SMILES for phenyl 2-quinolin-2-ylsulfanylethanesulfonate is O=S(=O)(CCSc1ccc2ccccc2n1)Oc1ccccc1.
What is the InChIKey of phenyl 2-quinolin-2-ylsulfanylethanesulfonate?
The InChIKey is NNDUDBDBILQDIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO3S2/c19-23(20,21-15-7-2-1-3-8-15)13-12-22-17-11-10-14-6-4-5-9-16(14)18-17/h1-11H,12-13H2.
What are the key properties of phenyl 2-quinolin-2-ylsulfanylethanesulfonate?
phenyl 2-quinolin-2-ylsulfanylethanesulfonate has a molecular weight of 345.44 g/mol, XLogP of 3.74, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-quinolin-2-ylsulfanylethanesulfonate is sourced from PubChem (CID 40661632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).