1,1,3,3,3-pentafluoro-2-[2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)acetyl]oxypropane-1-sulfonic acid

C18H21F5O7S — CID 58091847

IUPAC1,1,3,3,3-pentafluoro-2-[2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)acetyl]oxypropane-1-sulfonic acid
SMILESO=C(COC(=O)C1CC2CC1C1C3CCC(C3)C21)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C18H21F5O7S/c19-17(20,21)16(18(22,23)31(26,27)28)30-12(24)6-29-15(25)11-5-9-4-10(11)14-8-2-1-7(3-8)13(9)14/h7-11,13-14,16H,1-6H2,(H,26,27,28)
InChIKeyOQOIXCTULJWREF-UHFFFAOYSA-N
MW476.42 g/mol
LogP2.80
Rot. Bonds6

About 1,1,3,3,3-pentafluoro-2-[2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)acetyl]oxypropane-1-sulfonic acid

1,1,3,3,3-pentafluoro-2-[2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)acetyl]oxypropane-1-sulfonic acid (PubChem CID 58091847) has the molecular formula C18H21F5O7S and a molecular weight of 476.42 g/mol. Its IUPAC name is 1,1,3,3,3-pentafluoro-2-[2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)acetyl]oxypropane-1-sulfonic acid.

Molecular Properties

Compound Name1,1,3,3,3-pentafluoro-2-[2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)acetyl]oxypropane-1-sulfonic acid
PubChem CID58091847
Molecular FormulaC18H21F5O7S
Molecular Weight476.42 g/mol
Exact Mass476.09
IUPAC Name1,1,3,3,3-pentafluoro-2-[2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)acetyl]oxypropane-1-sulfonic acid
SMILESO=C(COC(=O)C1CC2CC1C1C3CCC(C3)C21)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C18H21F5O7S/c19-17(20,21)16(18(22,23)31(26,27)28)30-12(24)6-29-15(25)11-5-9-4-10(11)14-8-2-1-7(3-8)13(9)14/h7-11,13-14,16H,1-6H2,(H,26,27,28)
InChIKeyOQOIXCTULJWREF-UHFFFAOYSA-N
XLogP2.80
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.42
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,3,3,3-pentafluoro-2-[2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)acetyl]oxypropane-1-sulfonic acid?
The IUPAC name of 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) is 1,1,3,3,3-pentafluoro-2-[2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)acetyl]oxypropane-1-sulfonic acid.
What is the SMILES notation for 1,1,3,3,3-pentafluoro-2-[2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)acetyl]oxypropane-1-sulfonic acid?
The canonical SMILES for 1,1,3,3,3-pentafluoro-2-[2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)acetyl]oxypropane-1-sulfonic acid is O=C(COC(=O)C1CC2CC1C1C3CCC(C3)C21)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 1,1,3,3,3-pentafluoro-2-[2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)acetyl]oxypropane-1-sulfonic acid?
The InChIKey is OQOIXCTULJWREF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F5O7S/c19-17(20,21)16(18(22,23)31(26,27)28)30-12(24)6-29-15(25)11-5-9-4-10(11)14-8-2-1-7(3-8)13(9)14/h7-11,13-14,16H,1-6H2,(H,26,27,28).
What are the key properties of 1,1,3,3,3-pentafluoro-2-[2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)acetyl]oxypropane-1-sulfonic acid?
1,1,3,3,3-pentafluoro-2-[2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)acetyl]oxypropane-1-sulfonic acid has a molecular weight of 476.42 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3,3,3-pentafluoro-2-[2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)acetyl]oxypropane-1-sulfonic acid is sourced from PubChem (CID 58091847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).