2-(1,2,3,4,4a,8a-hexahydronaphthalene-2-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonic acid

C14H17F3O5S — CID 129061609

IUPAC2-(1,2,3,4,4a,8a-hexahydronaphthalene-2-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonic acid
SMILESO=C(OC(CS(=O)(=O)O)C(F)(F)F)C1CCC2C=CC=CC2C1
InChIInChI=1S/C14H17F3O5S/c15-14(16,17)12(8-23(19,20)21)22-13(18)11-6-5-9-3-1-2-4-10(9)7-11/h1-4,9-12H,5-8H2,(H,19,20,21)
InChIKeyNKDJDMRMCMYJIG-UHFFFAOYSA-N
MW354.35 g/mol
LogP2.51
Rot. Bonds4

About 2-(1,2,3,4,4a,8a-hexahydronaphthalene-2-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonic acid

2-(1,2,3,4,4a,8a-hexahydronaphthalene-2-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonic acid (PubChem CID 129061609) has the molecular formula C14H17F3O5S and a molecular weight of 354.35 g/mol. Its IUPAC name is 2-(1,2,3,4,4a,8a-hexahydronaphthalene-2-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name2-(1,2,3,4,4a,8a-hexahydronaphthalene-2-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonic acid
PubChem CID129061609
Molecular FormulaC14H17F3O5S
Molecular Weight354.35 g/mol
Exact Mass354.07
IUPAC Name2-(1,2,3,4,4a,8a-hexahydronaphthalene-2-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonic acid
SMILESO=C(OC(CS(=O)(=O)O)C(F)(F)F)C1CCC2C=CC=CC2C1
InChIInChI=1S/C14H17F3O5S/c15-14(16,17)12(8-23(19,20)21)22-13(18)11-6-5-9-3-1-2-4-10(9)7-11/h1-4,9-12H,5-8H2,(H,19,20,21)
InChIKeyNKDJDMRMCMYJIG-UHFFFAOYSA-N
XLogP2.51
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.35
LogP ≤ 52.51
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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Frequently Asked Questions

What is the IUPAC name of 2-(1,2,3,4,4a,8a-hexahydronaphthalene-2-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonic acid?
The IUPAC name of 2-(1,2,3,4,4a,8a-hexahydronaphthalene-2-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonic acid (CID 129061609) is 2-(1,2,3,4,4a,8a-hexahydronaphthalene-2-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonic acid.
What is the SMILES notation for 2-(1,2,3,4,4a,8a-hexahydronaphthalene-2-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonic acid?
The canonical SMILES for 2-(1,2,3,4,4a,8a-hexahydronaphthalene-2-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonic acid is O=C(OC(CS(=O)(=O)O)C(F)(F)F)C1CCC2C=CC=CC2C1.
What is the InChIKey of 2-(1,2,3,4,4a,8a-hexahydronaphthalene-2-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonic acid?
The InChIKey is NKDJDMRMCMYJIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3O5S/c15-14(16,17)12(8-23(19,20)21)22-13(18)11-6-5-9-3-1-2-4-10(9)7-11/h1-4,9-12H,5-8H2,(H,19,20,21).
What are the key properties of 2-(1,2,3,4,4a,8a-hexahydronaphthalene-2-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonic acid?
2-(1,2,3,4,4a,8a-hexahydronaphthalene-2-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonic acid has a molecular weight of 354.35 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2,3,4,4a,8a-hexahydronaphthalene-2-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonic acid is sourced from PubChem (CID 129061609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).