(4-cyano-2-fluorobutyl) 4-methylbenzenesulfonate

C12H14FNO3S — CID 118627307

IUPAC(4-cyano-2-fluorobutyl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC(F)CCC#N)cc1
InChIInChI=1S/C12H14FNO3S/c1-10-4-6-12(7-5-10)18(15,16)17-9-11(13)3-2-8-14/h4-7,11H,2-3,9H2,1H3
InChIKeyHKGOXJZTSUJUQQ-UHFFFAOYSA-N
MW271.31 g/mol
LogP2.34
Rot. Bonds6

About (4-cyano-2-fluorobutyl) 4-methylbenzenesulfonate

(4-cyano-2-fluorobutyl) 4-methylbenzenesulfonate (PubChem CID 118627307) has the molecular formula C12H14FNO3S and a molecular weight of 271.31 g/mol. Its IUPAC name is (4-cyano-2-fluorobutyl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(4-cyano-2-fluorobutyl) 4-methylbenzenesulfonate
PubChem CID118627307
Molecular FormulaC12H14FNO3S
Molecular Weight271.31 g/mol
Exact Mass271.07
IUPAC Name(4-cyano-2-fluorobutyl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC(F)CCC#N)cc1
InChIInChI=1S/C12H14FNO3S/c1-10-4-6-12(7-5-10)18(15,16)17-9-11(13)3-2-8-14/h4-7,11H,2-3,9H2,1H3
InChIKeyHKGOXJZTSUJUQQ-UHFFFAOYSA-N
XLogP2.34
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 52.34
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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Frequently Asked Questions

What is the IUPAC name of (4-cyano-2-fluorobutyl) 4-methylbenzenesulfonate?
The IUPAC name of (4-cyano-2-fluorobutyl) 4-methylbenzenesulfonate (CID 118627307) is (4-cyano-2-fluorobutyl) 4-methylbenzenesulfonate.
What is the SMILES notation for (4-cyano-2-fluorobutyl) 4-methylbenzenesulfonate?
The canonical SMILES for (4-cyano-2-fluorobutyl) 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC(F)CCC#N)cc1.
What is the InChIKey of (4-cyano-2-fluorobutyl) 4-methylbenzenesulfonate?
The InChIKey is HKGOXJZTSUJUQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO3S/c1-10-4-6-12(7-5-10)18(15,16)17-9-11(13)3-2-8-14/h4-7,11H,2-3,9H2,1H3.
What are the key properties of (4-cyano-2-fluorobutyl) 4-methylbenzenesulfonate?
(4-cyano-2-fluorobutyl) 4-methylbenzenesulfonate has a molecular weight of 271.31 g/mol, XLogP of 2.34, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyano-2-fluorobutyl) 4-methylbenzenesulfonate is sourced from PubChem (CID 118627307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).