[(3R)-3-(4-fluorophenyl)butyl] 4-methylbenzenesulfonate

C17H19FO3S — CID 11186338

IUPAC[(3R)-3-(4-fluorophenyl)butyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC[C@@H](C)c2ccc(F)cc2)cc1
InChIInChI=1S/C17H19FO3S/c1-13-3-9-17(10-4-13)22(19,20)21-12-11-14(2)15-5-7-16(18)8-6-15/h3-10,14H,11-12H2,1-2H3/t14-/m1/s1
InChIKeyWNRIJMVCYJMDCX-CQSZACIVSA-N
MW322.40 g/mol
LogP4.03
Rot. Bonds6

About [(3R)-3-(4-fluorophenyl)butyl] 4-methylbenzenesulfonate

[(3R)-3-(4-fluorophenyl)butyl] 4-methylbenzenesulfonate (PubChem CID 11186338) has the molecular formula C17H19FO3S and a molecular weight of 322.40 g/mol. Its IUPAC name is [(3R)-3-(4-fluorophenyl)butyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(3R)-3-(4-fluorophenyl)butyl] 4-methylbenzenesulfonate
PubChem CID11186338
Molecular FormulaC17H19FO3S
Molecular Weight322.40 g/mol
Exact Mass322.10
IUPAC Name[(3R)-3-(4-fluorophenyl)butyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC[C@@H](C)c2ccc(F)cc2)cc1
InChIInChI=1S/C17H19FO3S/c1-13-3-9-17(10-4-13)22(19,20)21-12-11-14(2)15-5-7-16(18)8-6-15/h3-10,14H,11-12H2,1-2H3/t14-/m1/s1
InChIKeyWNRIJMVCYJMDCX-CQSZACIVSA-N
XLogP4.03
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 54.03
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 [(3R)-3-(4-fluorophenyl)butyl] 4-methylbenzenesulfonate?
The IUPAC name of [(3R)-3-(4-fluorophenyl)butyl] 4-methylbenzenesulfonate (CID 11186338) is [(3R)-3-(4-fluorophenyl)butyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(3R)-3-(4-fluorophenyl)butyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(3R)-3-(4-fluorophenyl)butyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC[C@@H](C)c2ccc(F)cc2)cc1.
What is the InChIKey of [(3R)-3-(4-fluorophenyl)butyl] 4-methylbenzenesulfonate?
The InChIKey is WNRIJMVCYJMDCX-CQSZACIVSA-N. The full InChI is InChI=1S/C17H19FO3S/c1-13-3-9-17(10-4-13)22(19,20)21-12-11-14(2)15-5-7-16(18)8-6-15/h3-10,14H,11-12H2,1-2H3/t14-/m1/s1.
What are the key properties of [(3R)-3-(4-fluorophenyl)butyl] 4-methylbenzenesulfonate?
[(3R)-3-(4-fluorophenyl)butyl] 4-methylbenzenesulfonate has a molecular weight of 322.40 g/mol, XLogP of 4.03, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-(4-fluorophenyl)butyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 11186338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).