5-(3-azaspiro[5.5]undecan-3-ylsulfonyl)-3-ethyl-4,4-difluorohexane-3-sulfonic acid

C18H33F2NO5S2 — CID 89153500

IUPAC5-(3-azaspiro[5.5]undecan-3-ylsulfonyl)-3-ethyl-4,4-difluorohexane-3-sulfonic acid
SMILESCCC(CC)(C(F)(F)C(C)S(=O)(=O)N1CCC2(CCCCC2)CC1)S(=O)(=O)O
InChIInChI=1S/C18H33F2NO5S2/c1-4-17(5-2,28(24,25)26)18(19,20)15(3)27(22,23)21-13-11-16(12-14-21)9-7-6-8-10-16/h15H,4-14H2,1-3H3,(H,24,25,26)
InChIKeyPCGNOLMECVMIAM-UHFFFAOYSA-N
MW445.59 g/mol
LogP3.83
Rot. Bonds7

About 5-(3-azaspiro[5.5]undecan-3-ylsulfonyl)-3-ethyl-4,4-difluorohexane-3-sulfonic acid

5-(3-azaspiro[5.5]undecan-3-ylsulfonyl)-3-ethyl-4,4-difluorohexane-3-sulfonic acid (PubChem CID 89153500) has the molecular formula C18H33F2NO5S2 and a molecular weight of 445.59 g/mol. Its IUPAC name is 5-(3-azaspiro[5.5]undecan-3-ylsulfonyl)-3-ethyl-4,4-difluorohexane-3-sulfonic acid.

Molecular Properties

Compound Name5-(3-azaspiro[5.5]undecan-3-ylsulfonyl)-3-ethyl-4,4-difluorohexane-3-sulfonic acid
PubChem CID89153500
Molecular FormulaC18H33F2NO5S2
Molecular Weight445.59 g/mol
Exact Mass445.18
IUPAC Name5-(3-azaspiro[5.5]undecan-3-ylsulfonyl)-3-ethyl-4,4-difluorohexane-3-sulfonic acid
SMILESCCC(CC)(C(F)(F)C(C)S(=O)(=O)N1CCC2(CCCCC2)CC1)S(=O)(=O)O
InChIInChI=1S/C18H33F2NO5S2/c1-4-17(5-2,28(24,25)26)18(19,20)15(3)27(22,23)21-13-11-16(12-14-21)9-7-6-8-10-16/h15H,4-14H2,1-3H3,(H,24,25,26)
InChIKeyPCGNOLMECVMIAM-UHFFFAOYSA-N
XLogP3.83
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.59
LogP ≤ 53.83
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-azaspiro[5.5]undecan-3-ylsulfonyl)-3-ethyl-4,4-difluorohexane-3-sulfonic acid?
The IUPAC name of 5-(3-azaspiro[5.5]undecan-3-ylsulfonyl)-3-ethyl-4,4-difluorohexane-3-sulfonic acid (CID 89153500) is 5-(3-azaspiro[5.5]undecan-3-ylsulfonyl)-3-ethyl-4,4-difluorohexane-3-sulfonic acid.
What is the SMILES notation for 5-(3-azaspiro[5.5]undecan-3-ylsulfonyl)-3-ethyl-4,4-difluorohexane-3-sulfonic acid?
The canonical SMILES for 5-(3-azaspiro[5.5]undecan-3-ylsulfonyl)-3-ethyl-4,4-difluorohexane-3-sulfonic acid is CCC(CC)(C(F)(F)C(C)S(=O)(=O)N1CCC2(CCCCC2)CC1)S(=O)(=O)O.
What is the InChIKey of 5-(3-azaspiro[5.5]undecan-3-ylsulfonyl)-3-ethyl-4,4-difluorohexane-3-sulfonic acid?
The InChIKey is PCGNOLMECVMIAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33F2NO5S2/c1-4-17(5-2,28(24,25)26)18(19,20)15(3)27(22,23)21-13-11-16(12-14-21)9-7-6-8-10-16/h15H,4-14H2,1-3H3,(H,24,25,26).
What are the key properties of 5-(3-azaspiro[5.5]undecan-3-ylsulfonyl)-3-ethyl-4,4-difluorohexane-3-sulfonic acid?
5-(3-azaspiro[5.5]undecan-3-ylsulfonyl)-3-ethyl-4,4-difluorohexane-3-sulfonic acid has a molecular weight of 445.59 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-azaspiro[5.5]undecan-3-ylsulfonyl)-3-ethyl-4,4-difluorohexane-3-sulfonic acid is sourced from PubChem (CID 89153500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).