1,1,2-trifluoro-4-(tetracyclo[5.3.1.03,9.05,9]undecane-3-carbonyloxy)butane-1-sulfonic acid

C16H21F3O5S — CID 123652796

IUPAC1,1,2-trifluoro-4-(tetracyclo[5.3.1.03,9.05,9]undecane-3-carbonyloxy)butane-1-sulfonic acid
SMILESO=C(OCCC(F)C(F)(F)S(=O)(=O)O)C12CC3CC4CC(C1)C2(C4)C3
InChIInChI=1S/C16H21F3O5S/c17-12(16(18,19)25(21,22)23)1-2-24-13(20)15-7-10-3-9-4-11(8-15)14(15,5-9)6-10/h9-12H,1-8H2,(H,21,22,23)
InChIKeyBHTZAUOIEGOLDQ-UHFFFAOYSA-N
MW382.40 g/mol
LogP2.95
Rot. Bonds6

About 1,1,2-trifluoro-4-(tetracyclo[5.3.1.03,9.05,9]undecane-3-carbonyloxy)butane-1-sulfonic acid

1,1,2-trifluoro-4-(tetracyclo[5.3.1.03,9.05,9]undecane-3-carbonyloxy)butane-1-sulfonic acid (PubChem CID 123652796) has the molecular formula C16H21F3O5S and a molecular weight of 382.40 g/mol. Its IUPAC name is 1,1,2-trifluoro-4-(tetracyclo[5.3.1.03,9.05,9]undecane-3-carbonyloxy)butane-1-sulfonic acid.

Molecular Properties

Compound Name1,1,2-trifluoro-4-(tetracyclo[5.3.1.03,9.05,9]undecane-3-carbonyloxy)butane-1-sulfonic acid
PubChem CID123652796
Molecular FormulaC16H21F3O5S
Molecular Weight382.40 g/mol
Exact Mass382.11
IUPAC Name1,1,2-trifluoro-4-(tetracyclo[5.3.1.03,9.05,9]undecane-3-carbonyloxy)butane-1-sulfonic acid
SMILESO=C(OCCC(F)C(F)(F)S(=O)(=O)O)C12CC3CC4CC(C1)C2(C4)C3
InChIInChI=1S/C16H21F3O5S/c17-12(16(18,19)25(21,22)23)1-2-24-13(20)15-7-10-3-9-4-11(8-15)14(15,5-9)6-10/h9-12H,1-8H2,(H,21,22,23)
InChIKeyBHTZAUOIEGOLDQ-UHFFFAOYSA-N
XLogP2.95
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.40
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,1-difluoro-3-(tetracyclo[5.3.1.03,9.05,9]undecane-3-carbonyloxy)propane-1-sulfonic acid
CID 147085412
1,1,3,3,3-pentafluoro-2-(tetracyclo[5.3.1.03,9.05,9]undecane-3-carbonyloxy)propane-1-sulfonic acid
CID 123238055
1,1,2-trifluoro-4-(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carbonyl)oxybutane-1-sulfonic acid
CID 170545452
sulfane;1,1,2-trifluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonic acid
CID 175782295
4-[2-(adamantane-1-carbonyloxy)acetyl]oxy-1,1,2-trifluorobutane-1-sulfonic acid
CID 122692800
1,1,2-trifluoro-4-(1,2,2,3-tetramethylcyclopentanecarbonyl)oxybutane-1-sulfonic acid
CID 166590295
4-(cyclopropanecarbonyloxy)-1,1,2-trifluorobutane-1-sulfonic acid
CID 177070547
4-(1,3-diethyl-5-methylcyclohexanecarbonyl)oxy-1,1,2-trifluorobutane-1-sulfonic acid
CID 90071065
1,1,2-trifluoro-4-(5-iodo-4-oxospiro[1,3-benzodioxine-2,4'-adamantane]-1'-carbonyl)oxybutane-1-sulfonic acid
CID 172505031
1,1-difluoro-2-(tetracyclo[5.2.1.03,8.05,8]decane-5-carbonyloxy)ethanesulfonic acid
CID 139555906
4-[3-(3-ethyl-3-hydroxypentyl)bicyclo[3.3.1]nonane-1-carbonyl]oxy-1,1,2-trifluorobutane-1-sulfonic acid
CID 166895928
1,1,2-trifluoro-2-(3-tricyclo[3.3.1.03,7]nonanyl)ethanesulfonic acid
CID 149257331

Frequently Asked Questions

What is the IUPAC name of 1,1,2-trifluoro-4-(tetracyclo[5.3.1.03,9.05,9]undecane-3-carbonyloxy)butane-1-sulfonic acid?
The IUPAC name of 1,1,2-trifluoro-4-(tetracyclo[5.3.1.03,9.05,9]undecane-3-carbonyloxy)butane-1-sulfonic acid (CID 123652796) is 1,1,2-trifluoro-4-(tetracyclo[5.3.1.03,9.05,9]undecane-3-carbonyloxy)butane-1-sulfonic acid.
What is the SMILES notation for 1,1,2-trifluoro-4-(tetracyclo[5.3.1.03,9.05,9]undecane-3-carbonyloxy)butane-1-sulfonic acid?
The canonical SMILES for 1,1,2-trifluoro-4-(tetracyclo[5.3.1.03,9.05,9]undecane-3-carbonyloxy)butane-1-sulfonic acid is O=C(OCCC(F)C(F)(F)S(=O)(=O)O)C12CC3CC4CC(C1)C2(C4)C3.
What is the InChIKey of 1,1,2-trifluoro-4-(tetracyclo[5.3.1.03,9.05,9]undecane-3-carbonyloxy)butane-1-sulfonic acid?
The InChIKey is BHTZAUOIEGOLDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3O5S/c17-12(16(18,19)25(21,22)23)1-2-24-13(20)15-7-10-3-9-4-11(8-15)14(15,5-9)6-10/h9-12H,1-8H2,(H,21,22,23).
What are the key properties of 1,1,2-trifluoro-4-(tetracyclo[5.3.1.03,9.05,9]undecane-3-carbonyloxy)butane-1-sulfonic acid?
1,1,2-trifluoro-4-(tetracyclo[5.3.1.03,9.05,9]undecane-3-carbonyloxy)butane-1-sulfonic acid has a molecular weight of 382.40 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2-trifluoro-4-(tetracyclo[5.3.1.03,9.05,9]undecane-3-carbonyloxy)butane-1-sulfonic acid is sourced from PubChem (CID 123652796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).