benzyl 4-(benzenesulfonyl)-4,4-difluorobutanoate

C17H16F2O4S — CID 163297753

IUPACbenzyl 4-(benzenesulfonyl)-4,4-difluorobutanoate
SMILESO=C(CCC(F)(F)S(=O)(=O)c1ccccc1)OCc1ccccc1
InChIInChI=1S/C17H16F2O4S/c18-17(19,24(21,22)15-9-5-2-6-10-15)12-11-16(20)23-13-14-7-3-1-4-8-14/h1-10H,11-13H2
InChIKeyPLYSADWDKQSVQA-UHFFFAOYSA-N
MW354.37 g/mol
LogP3.58
Rot. Bonds7

About benzyl 4-(benzenesulfonyl)-4,4-difluorobutanoate

benzyl 4-(benzenesulfonyl)-4,4-difluorobutanoate (PubChem CID 163297753) has the molecular formula C17H16F2O4S and a molecular weight of 354.37 g/mol. Its IUPAC name is benzyl 4-(benzenesulfonyl)-4,4-difluorobutanoate.

Molecular Properties

Compound Namebenzyl 4-(benzenesulfonyl)-4,4-difluorobutanoate
PubChem CID163297753
Molecular FormulaC17H16F2O4S
Molecular Weight354.37 g/mol
Exact Mass354.07
IUPAC Namebenzyl 4-(benzenesulfonyl)-4,4-difluorobutanoate
SMILESO=C(CCC(F)(F)S(=O)(=O)c1ccccc1)OCc1ccccc1
InChIInChI=1S/C17H16F2O4S/c18-17(19,24(21,22)15-9-5-2-6-10-15)12-11-16(20)23-13-14-7-3-1-4-8-14/h1-10H,11-13H2
InChIKeyPLYSADWDKQSVQA-UHFFFAOYSA-N
XLogP3.58
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-(benzenesulfonyl)-4,4-difluorobutanoate?
The IUPAC name of benzyl 4-(benzenesulfonyl)-4,4-difluorobutanoate (CID 163297753) is benzyl 4-(benzenesulfonyl)-4,4-difluorobutanoate.
What is the SMILES notation for benzyl 4-(benzenesulfonyl)-4,4-difluorobutanoate?
The canonical SMILES for benzyl 4-(benzenesulfonyl)-4,4-difluorobutanoate is O=C(CCC(F)(F)S(=O)(=O)c1ccccc1)OCc1ccccc1.
What is the InChIKey of benzyl 4-(benzenesulfonyl)-4,4-difluorobutanoate?
The InChIKey is PLYSADWDKQSVQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2O4S/c18-17(19,24(21,22)15-9-5-2-6-10-15)12-11-16(20)23-13-14-7-3-1-4-8-14/h1-10H,11-13H2.
What are the key properties of benzyl 4-(benzenesulfonyl)-4,4-difluorobutanoate?
benzyl 4-(benzenesulfonyl)-4,4-difluorobutanoate has a molecular weight of 354.37 g/mol, XLogP of 3.58, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(benzenesulfonyl)-4,4-difluorobutanoate is sourced from PubChem (CID 163297753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).