4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 1,1-difluoroethanesulfonate

C14H20F2O3S — CID 135365117

IUPAC4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 1,1-difluoroethanesulfonate
SMILESCC(F)(F)S(=O)(=O)OC1CC2CC1C1C3CCC(C3)C21
InChIInChI=1S/C14H20F2O3S/c1-14(15,16)20(17,18)19-11-6-9-5-10(11)13-8-3-2-7(4-8)12(9)13/h7-13H,2-6H2,1H3
InChIKeyKTUIORLSUNEFAF-UHFFFAOYSA-N
MW306.37 g/mol
LogP3.02
Rot. Bonds3

About 4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 1,1-difluoroethanesulfonate

4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 1,1-difluoroethanesulfonate (PubChem CID 135365117) has the molecular formula C14H20F2O3S and a molecular weight of 306.37 g/mol. Its IUPAC name is 4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 1,1-difluoroethanesulfonate.

Molecular Properties

Compound Name4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 1,1-difluoroethanesulfonate
PubChem CID135365117
Molecular FormulaC14H20F2O3S
Molecular Weight306.37 g/mol
Exact Mass306.11
IUPAC Name4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 1,1-difluoroethanesulfonate
SMILESCC(F)(F)S(=O)(=O)OC1CC2CC1C1C3CCC(C3)C21
InChIInChI=1S/C14H20F2O3S/c1-14(15,16)20(17,18)19-11-6-9-5-10(11)13-8-3-2-7(4-8)12(9)13/h7-13H,2-6H2,1H3
InChIKeyKTUIORLSUNEFAF-UHFFFAOYSA-N
XLogP3.02
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(2,3,3,4,4,5,5,6-Octafluoro-8-tricyclo[5.2.1.02,6]decanyl) butane-2-sulfonate
CID 20811133
(2,3,3,4,4,5,5,6,6,7-Decafluoro-9-tricyclo[6.2.1.02,7]undecanyl) butane-2-sulfonate
CID 20811134
1,1,2,2-Tetrafluoro-2-(9-hydroxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate
CID 58445652
1,1,2,2-Tetrafluoro-2-(9-hydroxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonic acid
CID 58445653
1,1-Difluoro-2-oxo-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethanesulfonate
CID 59660401
1,1-Difluoro-2-oxo-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethanesulfonic acid
CID 59660402
1,1,2-Trifluoro-3-(8-tricyclo[5.2.1.02,6]decanyloxy)propane-1-sulfonic acid
CID 90071046
1,1,2,2-Tetrafluoro-2-(10-hydroxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonic acid
CID 91164535
4-tetracyclo[6.2.1.13,6.02,7]dodecanyl N-(trifluoromethylsulfonyl)sulfamate
CID 122661142
1,1-Difluoro-2-oxo-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethanesulfinic acid
CID 123471266
Difluoro-(9-hydroxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)methanesulfonic acid
CID 140013090
1,1-Difluoro-2-(10-hydroxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonic acid
CID 140013096

Frequently Asked Questions

What is the IUPAC name of 4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 1,1-difluoroethanesulfonate?
The IUPAC name of 4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 1,1-difluoroethanesulfonate (CID 135365117) is 4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 1,1-difluoroethanesulfonate.
What is the SMILES notation for 4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 1,1-difluoroethanesulfonate?
The canonical SMILES for 4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 1,1-difluoroethanesulfonate is CC(F)(F)S(=O)(=O)OC1CC2CC1C1C3CCC(C3)C21.
What is the InChIKey of 4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 1,1-difluoroethanesulfonate?
The InChIKey is KTUIORLSUNEFAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F2O3S/c1-14(15,16)20(17,18)19-11-6-9-5-10(11)13-8-3-2-7(4-8)12(9)13/h7-13H,2-6H2,1H3.
What are the key properties of 4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 1,1-difluoroethanesulfonate?
4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 1,1-difluoroethanesulfonate has a molecular weight of 306.37 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 1,1-difluoroethanesulfonate is sourced from PubChem (CID 135365117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).