2-[benzenesulfonyl(difluoro)methyl]bicyclo[2.2.1]heptane

C14H16F2O2S — CID 163297766

IUPAC2-[benzenesulfonyl(difluoro)methyl]bicyclo[2.2.1]heptane
SMILESO=S(=O)(c1ccccc1)C(F)(F)C1CC2CCC1C2
InChIInChI=1S/C14H16F2O2S/c15-14(16,13-9-10-6-7-11(13)8-10)19(17,18)12-4-2-1-3-5-12/h1-5,10-11,13H,6-9H2
InChIKeySMNLQKPBZBEDGB-UHFFFAOYSA-N
MW286.34 g/mol
LogP3.49
Rot. Bonds3

About 2-[benzenesulfonyl(difluoro)methyl]bicyclo[2.2.1]heptane

2-[benzenesulfonyl(difluoro)methyl]bicyclo[2.2.1]heptane (PubChem CID 163297766) has the molecular formula C14H16F2O2S and a molecular weight of 286.34 g/mol. Its IUPAC name is 2-[benzenesulfonyl(difluoro)methyl]bicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2-[benzenesulfonyl(difluoro)methyl]bicyclo[2.2.1]heptane
PubChem CID163297766
Molecular FormulaC14H16F2O2S
Molecular Weight286.34 g/mol
Exact Mass286.08
IUPAC Name2-[benzenesulfonyl(difluoro)methyl]bicyclo[2.2.1]heptane
SMILESO=S(=O)(c1ccccc1)C(F)(F)C1CC2CCC1C2
InChIInChI=1S/C14H16F2O2S/c15-14(16,13-9-10-6-7-11(13)8-10)19(17,18)12-4-2-1-3-5-12/h1-5,10-11,13H,6-9H2
InChIKeySMNLQKPBZBEDGB-UHFFFAOYSA-N
XLogP3.49
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.34
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[benzenesulfonyl(difluoro)methyl]bicyclo[2.2.1]heptane?
The IUPAC name of 2-[benzenesulfonyl(difluoro)methyl]bicyclo[2.2.1]heptane (CID 163297766) is 2-[benzenesulfonyl(difluoro)methyl]bicyclo[2.2.1]heptane.
What is the SMILES notation for 2-[benzenesulfonyl(difluoro)methyl]bicyclo[2.2.1]heptane?
The canonical SMILES for 2-[benzenesulfonyl(difluoro)methyl]bicyclo[2.2.1]heptane is O=S(=O)(c1ccccc1)C(F)(F)C1CC2CCC1C2.
What is the InChIKey of 2-[benzenesulfonyl(difluoro)methyl]bicyclo[2.2.1]heptane?
The InChIKey is SMNLQKPBZBEDGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2O2S/c15-14(16,13-9-10-6-7-11(13)8-10)19(17,18)12-4-2-1-3-5-12/h1-5,10-11,13H,6-9H2.
What are the key properties of 2-[benzenesulfonyl(difluoro)methyl]bicyclo[2.2.1]heptane?
2-[benzenesulfonyl(difluoro)methyl]bicyclo[2.2.1]heptane has a molecular weight of 286.34 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzenesulfonyl(difluoro)methyl]bicyclo[2.2.1]heptane is sourced from PubChem (CID 163297766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).