3,3,3-trifluoro-2-methyl-2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)propane-1-sulfonic acid

C17H23F3O5S — CID 90396266

IUPAC3,3,3-trifluoro-2-methyl-2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)propane-1-sulfonic acid
SMILESCC(CS(=O)(=O)O)(OC(=O)C1CC2CC1C1C3CCC(C3)C21)C(F)(F)F
InChIInChI=1S/C17H23F3O5S/c1-16(17(18,19)20,7-26(22,23)24)25-15(21)12-6-10-5-11(12)14-9-3-2-8(4-9)13(10)14/h8-14H,2-7H2,1H3,(H,22,23,24)
InChIKeyYWAAMVKSMJBMQT-UHFFFAOYSA-N
MW396.43 g/mol
LogP3.06
Rot. Bonds4

About 3,3,3-trifluoro-2-methyl-2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)propane-1-sulfonic acid

3,3,3-trifluoro-2-methyl-2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)propane-1-sulfonic acid (PubChem CID 90396266) has the molecular formula C17H23F3O5S and a molecular weight of 396.43 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-methyl-2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)propane-1-sulfonic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-methyl-2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)propane-1-sulfonic acid
PubChem CID90396266
Molecular FormulaC17H23F3O5S
Molecular Weight396.43 g/mol
Exact Mass396.12
IUPAC Name3,3,3-trifluoro-2-methyl-2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)propane-1-sulfonic acid
SMILESCC(CS(=O)(=O)O)(OC(=O)C1CC2CC1C1C3CCC(C3)C21)C(F)(F)F
InChIInChI=1S/C17H23F3O5S/c1-16(17(18,19)20,7-26(22,23)24)25-15(21)12-6-10-5-11(12)14-9-3-2-8(4-9)13(10)14/h8-14H,2-7H2,1H3,(H,22,23,24)
InChIKeyYWAAMVKSMJBMQT-UHFFFAOYSA-N
XLogP3.06
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.43
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,1,3,3,3-Pentafluoro-2-[2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)acetyl]oxypropane-1-sulfonic acid
CID 58091847
1,1-Difluoro-2-[2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)acetyl]oxyethanesulfonic acid
CID 58091860
1,1-Difluoro-2-[(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]-2-oxoethanesulfonic acid
CID 58122707
1,1,3,3,3-Pentafluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)propane-1-sulfonate
CID 58445680
1,1,3,3,3-Pentafluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)propane-1-sulfonic acid
CID 58445681
3,3,3-Trifluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonate
CID 59445727
3,3,3-Trifluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonic acid
CID 59445728
3,3,3-Trifluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)propane-1-sulfonic acid
CID 88859288
1,1-Difluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)ethanesulfonic acid
CID 88902263
2-[[4-[2-(Cyclohexylmethoxy)-2-oxoethyl]-8-tricyclo[5.2.1.02,6]decanyl]methoxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 89099583
1,1-Difluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)propane-1-sulfonic acid
CID 89150609
1,1,2-Trifluoro-4-(tricyclo[5.2.1.02,6]decane-8-carbonyloxy)butane-1-sulfonic acid
CID 89595800

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-methyl-2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)propane-1-sulfonic acid?
The IUPAC name of 3,3,3-trifluoro-2-methyl-2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)propane-1-sulfonic acid (CID 90396266) is 3,3,3-trifluoro-2-methyl-2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)propane-1-sulfonic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-methyl-2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)propane-1-sulfonic acid?
The canonical SMILES for 3,3,3-trifluoro-2-methyl-2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)propane-1-sulfonic acid is CC(CS(=O)(=O)O)(OC(=O)C1CC2CC1C1C3CCC(C3)C21)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-methyl-2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)propane-1-sulfonic acid?
The InChIKey is YWAAMVKSMJBMQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3O5S/c1-16(17(18,19)20,7-26(22,23)24)25-15(21)12-6-10-5-11(12)14-9-3-2-8(4-9)13(10)14/h8-14H,2-7H2,1H3,(H,22,23,24).
What are the key properties of 3,3,3-trifluoro-2-methyl-2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)propane-1-sulfonic acid?
3,3,3-trifluoro-2-methyl-2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)propane-1-sulfonic acid has a molecular weight of 396.43 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-methyl-2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)propane-1-sulfonic acid is sourced from PubChem (CID 90396266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).