[6-(benzenesulfonyl)-6,6-difluorohexyl] acetate

C14H18F2O4S — CID 163297744

IUPAC[6-(benzenesulfonyl)-6,6-difluorohexyl] acetate
SMILESCC(=O)OCCCCCC(F)(F)S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H18F2O4S/c1-12(17)20-11-7-3-6-10-14(15,16)21(18,19)13-8-4-2-5-9-13/h2,4-5,8-9H,3,6-7,10-11H2,1H3
InChIKeyYLCDRRRTJDMTBJ-UHFFFAOYSA-N
MW320.36 g/mol
LogP3.18
Rot. Bonds8

About [6-(benzenesulfonyl)-6,6-difluorohexyl] acetate

[6-(benzenesulfonyl)-6,6-difluorohexyl] acetate (PubChem CID 163297744) has the molecular formula C14H18F2O4S and a molecular weight of 320.36 g/mol. Its IUPAC name is [6-(benzenesulfonyl)-6,6-difluorohexyl] acetate.

Molecular Properties

Compound Name[6-(benzenesulfonyl)-6,6-difluorohexyl] acetate
PubChem CID163297744
Molecular FormulaC14H18F2O4S
Molecular Weight320.36 g/mol
Exact Mass320.09
IUPAC Name[6-(benzenesulfonyl)-6,6-difluorohexyl] acetate
SMILESCC(=O)OCCCCCC(F)(F)S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H18F2O4S/c1-12(17)20-11-7-3-6-10-14(15,16)21(18,19)13-8-4-2-5-9-13/h2,4-5,8-9H,3,6-7,10-11H2,1H3
InChIKeyYLCDRRRTJDMTBJ-UHFFFAOYSA-N
XLogP3.18
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.36
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [6-(benzenesulfonyl)-6,6-difluorohexyl] acetate?
The IUPAC name of [6-(benzenesulfonyl)-6,6-difluorohexyl] acetate (CID 163297744) is [6-(benzenesulfonyl)-6,6-difluorohexyl] acetate.
What is the SMILES notation for [6-(benzenesulfonyl)-6,6-difluorohexyl] acetate?
The canonical SMILES for [6-(benzenesulfonyl)-6,6-difluorohexyl] acetate is CC(=O)OCCCCCC(F)(F)S(=O)(=O)c1ccccc1.
What is the InChIKey of [6-(benzenesulfonyl)-6,6-difluorohexyl] acetate?
The InChIKey is YLCDRRRTJDMTBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2O4S/c1-12(17)20-11-7-3-6-10-14(15,16)21(18,19)13-8-4-2-5-9-13/h2,4-5,8-9H,3,6-7,10-11H2,1H3.
What are the key properties of [6-(benzenesulfonyl)-6,6-difluorohexyl] acetate?
[6-(benzenesulfonyl)-6,6-difluorohexyl] acetate has a molecular weight of 320.36 g/mol, XLogP of 3.18, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(benzenesulfonyl)-6,6-difluorohexyl] acetate is sourced from PubChem (CID 163297744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).