1-(1-adamantyl)-3,3,4,4-tetrafluorobutane-1-sulfinic acid

C14H20F4O2S — CID 123955681

IUPAC1-(1-adamantyl)-3,3,4,4-tetrafluorobutane-1-sulfinic acid
SMILESO=S(O)C(CC(F)(F)C(F)F)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C14H20F4O2S/c15-12(16)14(17,18)7-11(21(19)20)13-4-8-1-9(5-13)3-10(2-8)6-13/h8-12H,1-7H2,(H,19,20)
InChIKeyMMDQAMYAXPTVJO-UHFFFAOYSA-N
MW328.37 g/mol
LogP4.08
Rot. Bonds5

About 1-(1-adamantyl)-3,3,4,4-tetrafluorobutane-1-sulfinic acid

1-(1-adamantyl)-3,3,4,4-tetrafluorobutane-1-sulfinic acid (PubChem CID 123955681) has the molecular formula C14H20F4O2S and a molecular weight of 328.37 g/mol. Its IUPAC name is 1-(1-adamantyl)-3,3,4,4-tetrafluorobutane-1-sulfinic acid.

Molecular Properties

Compound Name1-(1-adamantyl)-3,3,4,4-tetrafluorobutane-1-sulfinic acid
PubChem CID123955681
Molecular FormulaC14H20F4O2S
Molecular Weight328.37 g/mol
Exact Mass328.11
IUPAC Name1-(1-adamantyl)-3,3,4,4-tetrafluorobutane-1-sulfinic acid
SMILESO=S(O)C(CC(F)(F)C(F)F)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C14H20F4O2S/c15-12(16)14(17,18)7-11(21(19)20)13-4-8-1-9(5-13)3-10(2-8)6-13/h8-12H,1-7H2,(H,19,20)
InChIKeyMMDQAMYAXPTVJO-UHFFFAOYSA-N
XLogP4.08
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3,3,4,4-tetrafluorobutane-1-sulfinic acid?
The IUPAC name of 1-(1-adamantyl)-3,3,4,4-tetrafluorobutane-1-sulfinic acid (CID 123955681) is 1-(1-adamantyl)-3,3,4,4-tetrafluorobutane-1-sulfinic acid.
What is the SMILES notation for 1-(1-adamantyl)-3,3,4,4-tetrafluorobutane-1-sulfinic acid?
The canonical SMILES for 1-(1-adamantyl)-3,3,4,4-tetrafluorobutane-1-sulfinic acid is O=S(O)C(CC(F)(F)C(F)F)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-3,3,4,4-tetrafluorobutane-1-sulfinic acid?
The InChIKey is MMDQAMYAXPTVJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F4O2S/c15-12(16)14(17,18)7-11(21(19)20)13-4-8-1-9(5-13)3-10(2-8)6-13/h8-12H,1-7H2,(H,19,20).
What are the key properties of 1-(1-adamantyl)-3,3,4,4-tetrafluorobutane-1-sulfinic acid?
1-(1-adamantyl)-3,3,4,4-tetrafluorobutane-1-sulfinic acid has a molecular weight of 328.37 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3,3,4,4-tetrafluorobutane-1-sulfinic acid is sourced from PubChem (CID 123955681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).