1,1-difluoro-2-(5-tetracyclo[5.2.1.03,8.05,8]decanyl)ethanesulfonic acid

C12H16F2O3S — CID 147136377

IUPAC1,1-difluoro-2-(5-tetracyclo[5.2.1.03,8.05,8]decanyl)ethanesulfonic acid
SMILESO=S(=O)(O)C(F)(F)CC12CC3CC4CC(C1)C32C4
InChIInChI=1S/C12H16F2O3S/c13-12(14,18(15,16)17)6-10-4-8-1-7-2-9(5-10)11(8,10)3-7/h7-9H,1-6H2,(H,15,16,17)
InChIKeyBRFVZQZHTSCNGM-UHFFFAOYSA-N
MW278.32 g/mol
LogP2.68
Rot. Bonds3

About 1,1-difluoro-2-(5-tetracyclo[5.2.1.03,8.05,8]decanyl)ethanesulfonic acid

1,1-difluoro-2-(5-tetracyclo[5.2.1.03,8.05,8]decanyl)ethanesulfonic acid (PubChem CID 147136377) has the molecular formula C12H16F2O3S and a molecular weight of 278.32 g/mol. Its IUPAC name is 1,1-difluoro-2-(5-tetracyclo[5.2.1.03,8.05,8]decanyl)ethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-(5-tetracyclo[5.2.1.03,8.05,8]decanyl)ethanesulfonic acid
PubChem CID147136377
Molecular FormulaC12H16F2O3S
Molecular Weight278.32 g/mol
Exact Mass278.08
IUPAC Name1,1-difluoro-2-(5-tetracyclo[5.2.1.03,8.05,8]decanyl)ethanesulfonic acid
SMILESO=S(=O)(O)C(F)(F)CC12CC3CC4CC(C1)C32C4
InChIInChI=1S/C12H16F2O3S/c13-12(14,18(15,16)17)6-10-4-8-1-7-2-9(5-10)11(8,10)3-7/h7-9H,1-6H2,(H,15,16,17)
InChIKeyBRFVZQZHTSCNGM-UHFFFAOYSA-N
XLogP2.68
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.32
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1,1-difluoro-2-(tetracyclo[5.2.1.03,8.05,8]decane-5-carbonyloxy)ethanesulfonic acid
CID 139555906
2-(3-cyclopropyl-1-adamantyl)-1,1-difluoroethanesulfonic acid
CID 88917244
1,1-difluoro-2-(3-methyl-1-adamantyl)ethanesulfonic acid
CID 123591688
2-(3,5-dimethyl-1-bicyclo[5.1.1]nonanyl)-1,1-difluoroethanesulfonic acid
CID 123299076
2-(1-adamantyl)-1-fluoro-1-propanoyloxyethanesulfonic acid
CID 139293242
1,1,2-trifluoro-2-(3-tricyclo[3.3.1.03,7]nonanyl)ethanesulfonic acid
CID 149257331
sodium;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;hydride
CID 173039434
1,1-difluoro-3-(tetracyclo[5.3.1.03,9.05,9]undecane-3-carbonyloxy)propane-1-sulfonic acid
CID 147085412
3-(1-adamantyloxy)-1,1,1,2-tetrafluoro-3-oxopropane-2-sulfonic acid
CID 89040622
2-(1-adamantylmethoxycarbonyloxy)-1,1-difluoroethanesulfonic acid
CID 88879168
2-[2-(1-adamantyl)-2-hydroxyethoxy]-1,1-difluoroethanesulfonic acid
CID 88851004
2-(7,7-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1-difluoroethanesulfonic acid
CID 59660383

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-(5-tetracyclo[5.2.1.03,8.05,8]decanyl)ethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-(5-tetracyclo[5.2.1.03,8.05,8]decanyl)ethanesulfonic acid (CID 147136377) is 1,1-difluoro-2-(5-tetracyclo[5.2.1.03,8.05,8]decanyl)ethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-(5-tetracyclo[5.2.1.03,8.05,8]decanyl)ethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-(5-tetracyclo[5.2.1.03,8.05,8]decanyl)ethanesulfonic acid is O=S(=O)(O)C(F)(F)CC12CC3CC4CC(C1)C32C4.
What is the InChIKey of 1,1-difluoro-2-(5-tetracyclo[5.2.1.03,8.05,8]decanyl)ethanesulfonic acid?
The InChIKey is BRFVZQZHTSCNGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2O3S/c13-12(14,18(15,16)17)6-10-4-8-1-7-2-9(5-10)11(8,10)3-7/h7-9H,1-6H2,(H,15,16,17).
What are the key properties of 1,1-difluoro-2-(5-tetracyclo[5.2.1.03,8.05,8]decanyl)ethanesulfonic acid?
1,1-difluoro-2-(5-tetracyclo[5.2.1.03,8.05,8]decanyl)ethanesulfonic acid has a molecular weight of 278.32 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-(5-tetracyclo[5.2.1.03,8.05,8]decanyl)ethanesulfonic acid is sourced from PubChem (CID 147136377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).