1,1,2,2-tetrafluoro-2-(9-hydroxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate

C14H17F4O4S- — CID 58445652

IUPAC1,1,2,2-tetrafluoro-2-(9-hydroxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate
SMILESO=S(=O)([O-])C(F)(F)C(F)(F)C1CC2CC1C1C3CC(O)C(C3)C21
InChIInChI=1S/C14H18F4O4S/c15-13(16,14(17,18)23(20,21)22)9-3-5-1-7(9)11-6-2-8(12(5)11)10(19)4-6/h5-12,19H,1-4H2,(H,20,21,22)/p-1
InChIKeyDYXHJHQYMLDZFP-UHFFFAOYSA-M
MW357.35 g/mol
LogP2.05
Rot. Bonds3

About 1,1,2,2-tetrafluoro-2-(9-hydroxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate

1,1,2,2-tetrafluoro-2-(9-hydroxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate (PubChem CID 58445652) has the molecular formula C14H17F4O4S- and a molecular weight of 357.35 g/mol. Its IUPAC name is 1,1,2,2-tetrafluoro-2-(9-hydroxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate.

Molecular Properties

Compound Name1,1,2,2-tetrafluoro-2-(9-hydroxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate
PubChem CID58445652
Molecular FormulaC14H17F4O4S-
Molecular Weight357.35 g/mol
Exact Mass357.08
IUPAC Name1,1,2,2-tetrafluoro-2-(9-hydroxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate
SMILESO=S(=O)([O-])C(F)(F)C(F)(F)C1CC2CC1C1C3CC(O)C(C3)C21
InChIInChI=1S/C14H18F4O4S/c15-13(16,14(17,18)23(20,21)22)9-3-5-1-7(9)11-6-2-8(12(5)11)10(19)4-6/h5-12,19H,1-4H2,(H,20,21,22)/p-1
InChIKeyDYXHJHQYMLDZFP-UHFFFAOYSA-M
XLogP2.05
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.35
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-Bicyclo[2.2.1]heptanyl 1-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]pentane-3-sulfonate
CID 20743854
1,1,2,2-Tetrafluoro-2-(9-hydroxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonic acid
CID 58445653
1,1,1,3,3,3-Hexafluoro-2-(6-hydroxy-2-bicyclo[2.2.1]heptanyl)propane-2-sulfonate
CID 58445710
1,1,2,2-Tetrafluoro-2-(5-hydroxy-2-bicyclo[2.2.1]heptanyl)ethanesulfonate
CID 58445779
1,1,2,2-Tetrafluoro-2-(5-hydroxy-2-bicyclo[2.2.1]heptanyl)ethanesulfonic acid
CID 58445780
4-(1,1,3,3,3-Pentafluoro-2-hydroxypropyl)tetracyclo[6.2.1.13,6.02,7]dodecan-4-ol
CID 58589816
1,1,2,2-Tetrafluoro-3-[(5-hydroxy-3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]pentane-1-sulfonic acid
CID 89062353
1,1,2,2-Tetrafluoro-2-(10-hydroxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonic acid
CID 91164535
9-[Difluoro-(2-fluoro-1,1-dioxothiiran-2-yl)methyl]tetracyclo[6.2.1.13,6.02,7]dodecan-4-ol
CID 91238993
4-tetracyclo[6.2.1.13,6.02,7]dodecanyl N-(trifluoromethylsulfonyl)sulfamate
CID 122661142
4-Tetracyclo[6.2.1.13,6.02,7]dodecanyl 1,1-difluoroethanesulfonate
CID 135365117
(2-Oxocyclohexyl)sulfanyl 1,1,2,2-tetrafluoro-2-(9-hydroxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate
CID 139974571

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2-tetrafluoro-2-(9-hydroxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate?
The IUPAC name of 1,1,2,2-tetrafluoro-2-(9-hydroxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate (CID 58445652) is 1,1,2,2-tetrafluoro-2-(9-hydroxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate.
What is the SMILES notation for 1,1,2,2-tetrafluoro-2-(9-hydroxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate?
The canonical SMILES for 1,1,2,2-tetrafluoro-2-(9-hydroxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate is O=S(=O)([O-])C(F)(F)C(F)(F)C1CC2CC1C1C3CC(O)C(C3)C21.
What is the InChIKey of 1,1,2,2-tetrafluoro-2-(9-hydroxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate?
The InChIKey is DYXHJHQYMLDZFP-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H18F4O4S/c15-13(16,14(17,18)23(20,21)22)9-3-5-1-7(9)11-6-2-8(12(5)11)10(19)4-6/h5-12,19H,1-4H2,(H,20,21,22)/p-1.
What are the key properties of 1,1,2,2-tetrafluoro-2-(9-hydroxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate?
1,1,2,2-tetrafluoro-2-(9-hydroxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate has a molecular weight of 357.35 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2-tetrafluoro-2-(9-hydroxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate is sourced from PubChem (CID 58445652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).