[2-(3-chloro-4-methylsulfanylphenyl)-1,1,1-trifluoropropan-2-yl] 4-methylbenzenesulfonate

C17H16ClF3O3S2 — CID 102436970

IUPAC[2-(3-chloro-4-methylsulfanylphenyl)-1,1,1-trifluoropropan-2-yl] 4-methylbenzenesulfonate
SMILESCSc1ccc(C(C)(OS(=O)(=O)c2ccc(C)cc2)C(F)(F)F)cc1Cl
InChIInChI=1S/C17H16ClF3O3S2/c1-11-4-7-13(8-5-11)26(22,23)24-16(2,17(19,20)21)12-6-9-15(25-3)14(18)10-12/h4-10H,1-3H3
InChIKeyDRDOVAOUVFWVDD-UHFFFAOYSA-N
MW424.89 g/mol
LogP5.55
Rot. Bonds5

About [2-(3-chloro-4-methylsulfanylphenyl)-1,1,1-trifluoropropan-2-yl] 4-methylbenzenesulfonate

[2-(3-chloro-4-methylsulfanylphenyl)-1,1,1-trifluoropropan-2-yl] 4-methylbenzenesulfonate (PubChem CID 102436970) has the molecular formula C17H16ClF3O3S2 and a molecular weight of 424.89 g/mol. Its IUPAC name is [2-(3-chloro-4-methylsulfanylphenyl)-1,1,1-trifluoropropan-2-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2-(3-chloro-4-methylsulfanylphenyl)-1,1,1-trifluoropropan-2-yl] 4-methylbenzenesulfonate
PubChem CID102436970
Molecular FormulaC17H16ClF3O3S2
Molecular Weight424.89 g/mol
Exact Mass424.02
IUPAC Name[2-(3-chloro-4-methylsulfanylphenyl)-1,1,1-trifluoropropan-2-yl] 4-methylbenzenesulfonate
SMILESCSc1ccc(C(C)(OS(=O)(=O)c2ccc(C)cc2)C(F)(F)F)cc1Cl
InChIInChI=1S/C17H16ClF3O3S2/c1-11-4-7-13(8-5-11)26(22,23)24-16(2,17(19,20)21)12-6-9-15(25-3)14(18)10-12/h4-10H,1-3H3
InChIKeyDRDOVAOUVFWVDD-UHFFFAOYSA-N
XLogP5.55
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.89
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(1,1,1-trifluoro-2-phenylpropan-2-yl) 4-methylbenzenesulfonate
CID 19700284
[2-(2,3-dihydro-1-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl] 4-methylbenzenesulfonate
CID 102436964
[2-(3-cyano-4-methoxyphenyl)-1,1,1-trifluoropropan-2-yl] 4-methylbenzenesulfonate
CID 102436973
2-(3-chloro-4-methylsulfanylphenyl)-2-fluoropropanoic acid
CID 105424847
1,1,1,2,3,3-hexafluoropropan-2-yl 4-methylbenzenesulfonate
CID 53406027
2-(3-chloro-4-methylsulfanylphenyl)-2-methylpropanal
CID 105486130
2,3-dimethylbutan-2-yl 4-methylbenzenesulfonate
CID 139843459
N-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-4-methylbenzenesulfonamide
CID 169370068
[1,3-diamino-2-(4-chlorophenyl)propan-2-yl] 4-methylbenzenesulfonate
CID 57152218
[(2R)-3-fluoro-3-methylbutan-2-yl] 4-methylbenzenesulfonate
CID 134895663
2-(3-chloro-4-methylsulfanylphenyl)-N,2-dimethylpropan-1-amine
CID 105424576
[2-methyl-1-(4-methylsulfanylphenyl)-1-oxopropan-2-yl] 4-methylbenzenesulfonate
CID 58205278

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-methylsulfanylphenyl)-1,1,1-trifluoropropan-2-yl] 4-methylbenzenesulfonate?
The IUPAC name of [2-(3-chloro-4-methylsulfanylphenyl)-1,1,1-trifluoropropan-2-yl] 4-methylbenzenesulfonate (CID 102436970) is [2-(3-chloro-4-methylsulfanylphenyl)-1,1,1-trifluoropropan-2-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [2-(3-chloro-4-methylsulfanylphenyl)-1,1,1-trifluoropropan-2-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [2-(3-chloro-4-methylsulfanylphenyl)-1,1,1-trifluoropropan-2-yl] 4-methylbenzenesulfonate is CSc1ccc(C(C)(OS(=O)(=O)c2ccc(C)cc2)C(F)(F)F)cc1Cl.
What is the InChIKey of [2-(3-chloro-4-methylsulfanylphenyl)-1,1,1-trifluoropropan-2-yl] 4-methylbenzenesulfonate?
The InChIKey is DRDOVAOUVFWVDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClF3O3S2/c1-11-4-7-13(8-5-11)26(22,23)24-16(2,17(19,20)21)12-6-9-15(25-3)14(18)10-12/h4-10H,1-3H3.
What are the key properties of [2-(3-chloro-4-methylsulfanylphenyl)-1,1,1-trifluoropropan-2-yl] 4-methylbenzenesulfonate?
[2-(3-chloro-4-methylsulfanylphenyl)-1,1,1-trifluoropropan-2-yl] 4-methylbenzenesulfonate has a molecular weight of 424.89 g/mol, XLogP of 5.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-4-methylsulfanylphenyl)-1,1,1-trifluoropropan-2-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 102436970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).