2-(7,8-dihydronaphthalene-2-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid

C14H11F5O5S — CID 123871920

IUPAC2-(7,8-dihydronaphthalene-2-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
SMILESO=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)c1ccc2c(c1)CCC=C2
InChIInChI=1S/C14H11F5O5S/c15-13(16,17)12(14(18,19)25(21,22)23)24-11(20)10-6-5-8-3-1-2-4-9(8)7-10/h1,3,5-7,12H,2,4H2,(H,21,22,23)
InChIKeyDPDHPRVSNHQGOW-UHFFFAOYSA-N
MW386.29 g/mol
LogP3.21
Rot. Bonds4

About 2-(7,8-dihydronaphthalene-2-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid

2-(7,8-dihydronaphthalene-2-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid (PubChem CID 123871920) has the molecular formula C14H11F5O5S and a molecular weight of 386.29 g/mol. Its IUPAC name is 2-(7,8-dihydronaphthalene-2-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name2-(7,8-dihydronaphthalene-2-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
PubChem CID123871920
Molecular FormulaC14H11F5O5S
Molecular Weight386.29 g/mol
Exact Mass386.02
IUPAC Name2-(7,8-dihydronaphthalene-2-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
SMILESO=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)c1ccc2c(c1)CCC=C2
InChIInChI=1S/C14H11F5O5S/c15-13(16,17)12(14(18,19)25(21,22)23)24-11(20)10-6-5-8-3-1-2-4-9(8)7-10/h1,3,5-7,12H,2,4H2,(H,21,22,23)
InChIKeyDPDHPRVSNHQGOW-UHFFFAOYSA-N
XLogP3.21
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.29
LogP ≤ 53.21
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

1,1,3,3,3-pentafluoro-2-(4-fluorobenzoyl)oxypropane-1-sulfonic acid
CID 129070728
1,1,3,3,3-pentafluoro-2-(3-hydroxy-4-iodobenzoyl)oxypropane-1-sulfonic acid
CID 129070798
2-(4-chlorobenzoyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
CID 129070567
2-(9H-carbazole-2-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
CID 129070750
2-[3,5-di(propan-2-yl)benzoyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
CID 129070078
2-(2-amino-5-fluorobenzoyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
CID 129070552
[1-(3-cyanophenyl)-2-methoxy-2-oxoethyl] 7,8-dihydronaphthalene-2-carboxylate
CID 166226100
1,1,3,3,3-pentafluoro-2-[4-(2-methylbutanoyloxy)benzoyl]oxypropane-1-sulfonic acid
CID 118186334
1,1,3,3,3-pentafluoro-2-(2,3,5-trifluorobenzoyl)oxypropane-1-sulfonic acid
CID 129070510
1,1,3,3,3-pentafluoro-2-(2,3,5-tribromobenzoyl)oxypropane-1-sulfonic acid
CID 155784724
1,1,3,3,3-pentafluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonic acid
CID 155135734
CID 160589288
CID 160589288

Frequently Asked Questions

What is the IUPAC name of 2-(7,8-dihydronaphthalene-2-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid?
The IUPAC name of 2-(7,8-dihydronaphthalene-2-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid (CID 123871920) is 2-(7,8-dihydronaphthalene-2-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid.
What is the SMILES notation for 2-(7,8-dihydronaphthalene-2-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid?
The canonical SMILES for 2-(7,8-dihydronaphthalene-2-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid is O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)c1ccc2c(c1)CCC=C2.
What is the InChIKey of 2-(7,8-dihydronaphthalene-2-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid?
The InChIKey is DPDHPRVSNHQGOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F5O5S/c15-13(16,17)12(14(18,19)25(21,22)23)24-11(20)10-6-5-8-3-1-2-4-9(8)7-10/h1,3,5-7,12H,2,4H2,(H,21,22,23).
What are the key properties of 2-(7,8-dihydronaphthalene-2-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid?
2-(7,8-dihydronaphthalene-2-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid has a molecular weight of 386.29 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7,8-dihydronaphthalene-2-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid is sourced from PubChem (CID 123871920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).