decane;1,1,2,2-tetrafluoro-2-(9-hydroxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonic acid

C24H40F4O4S — CID 158170370

IUPACdecane;1,1,2,2-tetrafluoro-2-(9-hydroxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonic acid
SMILESCCCCCCCCCC.O=S(=O)(O)C(F)(F)C(F)(F)C1CC2CC1C1C3CC(O)C(C3)C21
InChIInChI=1S/C14H18F4O4S.C10H22/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;1-3-5-7-9-10-8-6-4-2/h5-12,19H,1-4H2,(H,20,21,22);3-10H2,1-2H3
InChIKeyFXJJZLALWLUTMV-UHFFFAOYSA-N
MW500.64 g/mol
LogP6.54
Rot. Bonds10

About decane;1,1,2,2-tetrafluoro-2-(9-hydroxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonic acid

decane;1,1,2,2-tetrafluoro-2-(9-hydroxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonic acid (PubChem CID 158170370) has the molecular formula C24H40F4O4S and a molecular weight of 500.64 g/mol. Its IUPAC name is decane;1,1,2,2-tetrafluoro-2-(9-hydroxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonic acid.

Molecular Properties

Compound Namedecane;1,1,2,2-tetrafluoro-2-(9-hydroxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonic acid
PubChem CID158170370
Molecular FormulaC24H40F4O4S
Molecular Weight500.64 g/mol
Exact Mass500.26
IUPAC Namedecane;1,1,2,2-tetrafluoro-2-(9-hydroxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonic acid
SMILESCCCCCCCCCC.O=S(=O)(O)C(F)(F)C(F)(F)C1CC2CC1C1C3CC(O)C(C3)C21
InChIInChI=1S/C14H18F4O4S.C10H22/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;1-3-5-7-9-10-8-6-4-2/h5-12,19H,1-4H2,(H,20,21,22);3-10H2,1-2H3
InChIKeyFXJJZLALWLUTMV-UHFFFAOYSA-N
XLogP6.54
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.64
LogP ≤ 56.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of decane;1,1,2,2-tetrafluoro-2-(9-hydroxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonic acid?
The IUPAC name of decane;1,1,2,2-tetrafluoro-2-(9-hydroxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonic acid (CID 158170370) is decane;1,1,2,2-tetrafluoro-2-(9-hydroxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonic acid.
What is the SMILES notation for decane;1,1,2,2-tetrafluoro-2-(9-hydroxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonic acid?
The canonical SMILES for decane;1,1,2,2-tetrafluoro-2-(9-hydroxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonic acid is CCCCCCCCCC.O=S(=O)(O)C(F)(F)C(F)(F)C1CC2CC1C1C3CC(O)C(C3)C21.
What is the InChIKey of decane;1,1,2,2-tetrafluoro-2-(9-hydroxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonic acid?
The InChIKey is FXJJZLALWLUTMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F4O4S.C10H22/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;1-3-5-7-9-10-8-6-4-2/h5-12,19H,1-4H2,(H,20,21,22);3-10H2,1-2H3.
What are the key properties of decane;1,1,2,2-tetrafluoro-2-(9-hydroxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonic acid?
decane;1,1,2,2-tetrafluoro-2-(9-hydroxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonic acid has a molecular weight of 500.64 g/mol, XLogP of 6.54, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for decane;1,1,2,2-tetrafluoro-2-(9-hydroxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonic acid is sourced from PubChem (CID 158170370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).