1-[6-[benzenesulfonyl(difluoro)methyl]-2-bicyclo[2.2.1]heptanyl]ethanone

C16H18F2O3S — CID 163297684

IUPAC1-[6-[benzenesulfonyl(difluoro)methyl]-2-bicyclo[2.2.1]heptanyl]ethanone
SMILESCC(=O)C1CC2CC1C(C(F)(F)S(=O)(=O)c1ccccc1)C2
InChIInChI=1S/C16H18F2O3S/c1-10(19)13-7-11-8-14(13)15(9-11)16(17,18)22(20,21)12-5-3-2-4-6-12/h2-6,11,13-15H,7-9H2,1H3
InChIKeyOLLMJRGCKHZQKU-UHFFFAOYSA-N
MW328.38 g/mol
LogP3.30
Rot. Bonds4

About 1-[6-[benzenesulfonyl(difluoro)methyl]-2-bicyclo[2.2.1]heptanyl]ethanone

1-[6-[benzenesulfonyl(difluoro)methyl]-2-bicyclo[2.2.1]heptanyl]ethanone (PubChem CID 163297684) has the molecular formula C16H18F2O3S and a molecular weight of 328.38 g/mol. Its IUPAC name is 1-[6-[benzenesulfonyl(difluoro)methyl]-2-bicyclo[2.2.1]heptanyl]ethanone.

Molecular Properties

Compound Name1-[6-[benzenesulfonyl(difluoro)methyl]-2-bicyclo[2.2.1]heptanyl]ethanone
PubChem CID163297684
Molecular FormulaC16H18F2O3S
Molecular Weight328.38 g/mol
Exact Mass328.09
IUPAC Name1-[6-[benzenesulfonyl(difluoro)methyl]-2-bicyclo[2.2.1]heptanyl]ethanone
SMILESCC(=O)C1CC2CC1C(C(F)(F)S(=O)(=O)c1ccccc1)C2
InChIInChI=1S/C16H18F2O3S/c1-10(19)13-7-11-8-14(13)15(9-11)16(17,18)22(20,21)12-5-3-2-4-6-12/h2-6,11,13-15H,7-9H2,1H3
InChIKeyOLLMJRGCKHZQKU-UHFFFAOYSA-N
XLogP3.30
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.38
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[benzenesulfonyl(difluoro)methyl]-2-bicyclo[2.2.1]heptanyl]ethanone?
The IUPAC name of 1-[6-[benzenesulfonyl(difluoro)methyl]-2-bicyclo[2.2.1]heptanyl]ethanone (CID 163297684) is 1-[6-[benzenesulfonyl(difluoro)methyl]-2-bicyclo[2.2.1]heptanyl]ethanone.
What is the SMILES notation for 1-[6-[benzenesulfonyl(difluoro)methyl]-2-bicyclo[2.2.1]heptanyl]ethanone?
The canonical SMILES for 1-[6-[benzenesulfonyl(difluoro)methyl]-2-bicyclo[2.2.1]heptanyl]ethanone is CC(=O)C1CC2CC1C(C(F)(F)S(=O)(=O)c1ccccc1)C2.
What is the InChIKey of 1-[6-[benzenesulfonyl(difluoro)methyl]-2-bicyclo[2.2.1]heptanyl]ethanone?
The InChIKey is OLLMJRGCKHZQKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F2O3S/c1-10(19)13-7-11-8-14(13)15(9-11)16(17,18)22(20,21)12-5-3-2-4-6-12/h2-6,11,13-15H,7-9H2,1H3.
What are the key properties of 1-[6-[benzenesulfonyl(difluoro)methyl]-2-bicyclo[2.2.1]heptanyl]ethanone?
1-[6-[benzenesulfonyl(difluoro)methyl]-2-bicyclo[2.2.1]heptanyl]ethanone has a molecular weight of 328.38 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[benzenesulfonyl(difluoro)methyl]-2-bicyclo[2.2.1]heptanyl]ethanone is sourced from PubChem (CID 163297684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).