(2R)-5-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-3,3,4,4,5,5-hexafluoropentane-2-sulfinic acid

C14H21F6NO4S2 — CID 170389689

IUPAC(2R)-5-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-3,3,4,4,5,5-hexafluoropentane-2-sulfinic acid
SMILESC[C@@H](S(=O)O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1
InChIInChI=1S/C14H21F6NO4S2/c1-9(26(22)23)12(15,16)13(17,18)14(19,20)27(24,25)21-7-6-10-4-2-3-5-11(10)8-21/h9-11H,2-8H2,1H3,(H,22,23)/t9-,10?,11?/m1/s1
InChIKeyCAXUMSLVTXJVGN-KPPDAEKUSA-N
MW445.45 g/mol
LogP3.30
Rot. Bonds6

About (2R)-5-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-3,3,4,4,5,5-hexafluoropentane-2-sulfinic acid

(2R)-5-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-3,3,4,4,5,5-hexafluoropentane-2-sulfinic acid (PubChem CID 170389689) has the molecular formula C14H21F6NO4S2 and a molecular weight of 445.45 g/mol. Its IUPAC name is (2R)-5-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-3,3,4,4,5,5-hexafluoropentane-2-sulfinic acid.

Molecular Properties

Compound Name(2R)-5-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-3,3,4,4,5,5-hexafluoropentane-2-sulfinic acid
PubChem CID170389689
Molecular FormulaC14H21F6NO4S2
Molecular Weight445.45 g/mol
Exact Mass445.08
IUPAC Name(2R)-5-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-3,3,4,4,5,5-hexafluoropentane-2-sulfinic acid
SMILESC[C@@H](S(=O)O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1
InChIInChI=1S/C14H21F6NO4S2/c1-9(26(22)23)12(15,16)13(17,18)14(19,20)27(24,25)21-7-6-10-4-2-3-5-11(10)8-21/h9-11H,2-8H2,1H3,(H,22,23)/t9-,10?,11?/m1/s1
InChIKeyCAXUMSLVTXJVGN-KPPDAEKUSA-N
XLogP3.30
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.45
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-5-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-3,3,4,4,5,5-hexafluoropentane-2-sulfinic acid?
The IUPAC name of (2R)-5-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-3,3,4,4,5,5-hexafluoropentane-2-sulfinic acid (CID 170389689) is (2R)-5-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-3,3,4,4,5,5-hexafluoropentane-2-sulfinic acid.
What is the SMILES notation for (2R)-5-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-3,3,4,4,5,5-hexafluoropentane-2-sulfinic acid?
The canonical SMILES for (2R)-5-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-3,3,4,4,5,5-hexafluoropentane-2-sulfinic acid is C[C@@H](S(=O)O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1.
What is the InChIKey of (2R)-5-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-3,3,4,4,5,5-hexafluoropentane-2-sulfinic acid?
The InChIKey is CAXUMSLVTXJVGN-KPPDAEKUSA-N. The full InChI is InChI=1S/C14H21F6NO4S2/c1-9(26(22)23)12(15,16)13(17,18)14(19,20)27(24,25)21-7-6-10-4-2-3-5-11(10)8-21/h9-11H,2-8H2,1H3,(H,22,23)/t9-,10?,11?/m1/s1.
What are the key properties of (2R)-5-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-3,3,4,4,5,5-hexafluoropentane-2-sulfinic acid?
(2R)-5-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-3,3,4,4,5,5-hexafluoropentane-2-sulfinic acid has a molecular weight of 445.45 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-3,3,4,4,5,5-hexafluoropentane-2-sulfinic acid is sourced from PubChem (CID 170389689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).