5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)-4,4-difluoro-3-methylheptane-3-sulfonic acid

C17H31F2NO5S2 — CID 89153485

IUPAC5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)-4,4-difluoro-3-methylheptane-3-sulfonic acid
SMILESCCC(C(F)(F)C(C)(CC)S(=O)(=O)O)S(=O)(=O)N1CCCC2CCCCC21
InChIInChI=1S/C17H31F2NO5S2/c1-4-15(17(18,19)16(3,5-2)27(23,24)25)26(21,22)20-12-8-10-13-9-6-7-11-14(13)20/h13-15H,4-12H2,1-3H3,(H,23,24,25)
InChIKeyMGEFVOMHAPUQOS-UHFFFAOYSA-N
MW431.57 g/mol
LogP3.44
Rot. Bonds7

About 5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)-4,4-difluoro-3-methylheptane-3-sulfonic acid

5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)-4,4-difluoro-3-methylheptane-3-sulfonic acid (PubChem CID 89153485) has the molecular formula C17H31F2NO5S2 and a molecular weight of 431.57 g/mol. Its IUPAC name is 5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)-4,4-difluoro-3-methylheptane-3-sulfonic acid.

Molecular Properties

Compound Name5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)-4,4-difluoro-3-methylheptane-3-sulfonic acid
PubChem CID89153485
Molecular FormulaC17H31F2NO5S2
Molecular Weight431.57 g/mol
Exact Mass431.16
IUPAC Name5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)-4,4-difluoro-3-methylheptane-3-sulfonic acid
SMILESCCC(C(F)(F)C(C)(CC)S(=O)(=O)O)S(=O)(=O)N1CCCC2CCCCC21
InChIInChI=1S/C17H31F2NO5S2/c1-4-15(17(18,19)16(3,5-2)27(23,24)25)26(21,22)20-12-8-10-13-9-6-7-11-14(13)20/h13-15H,4-12H2,1-3H3,(H,23,24,25)
InChIKeyMGEFVOMHAPUQOS-UHFFFAOYSA-N
XLogP3.44
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.57
LogP ≤ 53.44
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 5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)-4,4-difluoro-3-methylheptane-3-sulfonic acid?
The IUPAC name of 5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)-4,4-difluoro-3-methylheptane-3-sulfonic acid (CID 89153485) is 5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)-4,4-difluoro-3-methylheptane-3-sulfonic acid.
What is the SMILES notation for 5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)-4,4-difluoro-3-methylheptane-3-sulfonic acid?
The canonical SMILES for 5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)-4,4-difluoro-3-methylheptane-3-sulfonic acid is CCC(C(F)(F)C(C)(CC)S(=O)(=O)O)S(=O)(=O)N1CCCC2CCCCC21.
What is the InChIKey of 5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)-4,4-difluoro-3-methylheptane-3-sulfonic acid?
The InChIKey is MGEFVOMHAPUQOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31F2NO5S2/c1-4-15(17(18,19)16(3,5-2)27(23,24)25)26(21,22)20-12-8-10-13-9-6-7-11-14(13)20/h13-15H,4-12H2,1-3H3,(H,23,24,25).
What are the key properties of 5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)-4,4-difluoro-3-methylheptane-3-sulfonic acid?
5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)-4,4-difluoro-3-methylheptane-3-sulfonic acid has a molecular weight of 431.57 g/mol, XLogP of 3.44, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)-4,4-difluoro-3-methylheptane-3-sulfonic acid is sourced from PubChem (CID 89153485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).