2-[[3,3-bis(hydroxymethyl)-1,5-dithiaspiro[5.5]undecan-11-yl]oxycarbonyl]-1,1,1,3,3,3-hexafluoropropane-2-sulfonic acid

C15H20F6O7S3 — CID 118265463

IUPAC2-[[3,3-bis(hydroxymethyl)-1,5-dithiaspiro[5.5]undecan-11-yl]oxycarbonyl]-1,1,1,3,3,3-hexafluoropropane-2-sulfonic acid
SMILESO=C(OC1CCCCC12SCC(CO)(CO)CS2)C(C(F)(F)F)(C(F)(F)F)S(=O)(=O)O
InChIInChI=1S/C15H20F6O7S3/c16-14(17,18)13(15(19,20)21,31(25,26)27)10(24)28-9-3-1-2-4-12(9)29-7-11(5-22,6-23)8-30-12/h9,22-23H,1-8H2,(H,25,26,27)
InChIKeyLXFMBPFNPSARCW-UHFFFAOYSA-N
MW522.51 g/mol
LogP2.37
Rot. Bonds5

About 2-[[3,3-bis(hydroxymethyl)-1,5-dithiaspiro[5.5]undecan-11-yl]oxycarbonyl]-1,1,1,3,3,3-hexafluoropropane-2-sulfonic acid

2-[[3,3-bis(hydroxymethyl)-1,5-dithiaspiro[5.5]undecan-11-yl]oxycarbonyl]-1,1,1,3,3,3-hexafluoropropane-2-sulfonic acid (PubChem CID 118265463) has the molecular formula C15H20F6O7S3 and a molecular weight of 522.51 g/mol. Its IUPAC name is 2-[[3,3-bis(hydroxymethyl)-1,5-dithiaspiro[5.5]undecan-11-yl]oxycarbonyl]-1,1,1,3,3,3-hexafluoropropane-2-sulfonic acid.

Molecular Properties

Compound Name2-[[3,3-bis(hydroxymethyl)-1,5-dithiaspiro[5.5]undecan-11-yl]oxycarbonyl]-1,1,1,3,3,3-hexafluoropropane-2-sulfonic acid
PubChem CID118265463
Molecular FormulaC15H20F6O7S3
Molecular Weight522.51 g/mol
Exact Mass522.03
IUPAC Name2-[[3,3-bis(hydroxymethyl)-1,5-dithiaspiro[5.5]undecan-11-yl]oxycarbonyl]-1,1,1,3,3,3-hexafluoropropane-2-sulfonic acid
SMILESO=C(OC1CCCCC12SCC(CO)(CO)CS2)C(C(F)(F)F)(C(F)(F)F)S(=O)(=O)O
InChIInChI=1S/C15H20F6O7S3/c16-14(17,18)13(15(19,20)21,31(25,26)27)10(24)28-9-3-1-2-4-12(9)29-7-11(5-22,6-23)8-30-12/h9,22-23H,1-8H2,(H,25,26,27)
InChIKeyLXFMBPFNPSARCW-UHFFFAOYSA-N
XLogP2.37
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.51
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-[[3,3-bis(hydroxymethyl)-1,5-dithiaspiro[5.5]undecan-11-yl]oxycarbonyl]-1,1,1,3,3,3-hexafluoropropane-2-sulfonic acid?
The IUPAC name of 2-[[3,3-bis(hydroxymethyl)-1,5-dithiaspiro[5.5]undecan-11-yl]oxycarbonyl]-1,1,1,3,3,3-hexafluoropropane-2-sulfonic acid (CID 118265463) is 2-[[3,3-bis(hydroxymethyl)-1,5-dithiaspiro[5.5]undecan-11-yl]oxycarbonyl]-1,1,1,3,3,3-hexafluoropropane-2-sulfonic acid.
What is the SMILES notation for 2-[[3,3-bis(hydroxymethyl)-1,5-dithiaspiro[5.5]undecan-11-yl]oxycarbonyl]-1,1,1,3,3,3-hexafluoropropane-2-sulfonic acid?
The canonical SMILES for 2-[[3,3-bis(hydroxymethyl)-1,5-dithiaspiro[5.5]undecan-11-yl]oxycarbonyl]-1,1,1,3,3,3-hexafluoropropane-2-sulfonic acid is O=C(OC1CCCCC12SCC(CO)(CO)CS2)C(C(F)(F)F)(C(F)(F)F)S(=O)(=O)O.
What is the InChIKey of 2-[[3,3-bis(hydroxymethyl)-1,5-dithiaspiro[5.5]undecan-11-yl]oxycarbonyl]-1,1,1,3,3,3-hexafluoropropane-2-sulfonic acid?
The InChIKey is LXFMBPFNPSARCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F6O7S3/c16-14(17,18)13(15(19,20)21,31(25,26)27)10(24)28-9-3-1-2-4-12(9)29-7-11(5-22,6-23)8-30-12/h9,22-23H,1-8H2,(H,25,26,27).
What are the key properties of 2-[[3,3-bis(hydroxymethyl)-1,5-dithiaspiro[5.5]undecan-11-yl]oxycarbonyl]-1,1,1,3,3,3-hexafluoropropane-2-sulfonic acid?
2-[[3,3-bis(hydroxymethyl)-1,5-dithiaspiro[5.5]undecan-11-yl]oxycarbonyl]-1,1,1,3,3,3-hexafluoropropane-2-sulfonic acid has a molecular weight of 522.51 g/mol, XLogP of 2.37, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3,3-bis(hydroxymethyl)-1,5-dithiaspiro[5.5]undecan-11-yl]oxycarbonyl]-1,1,1,3,3,3-hexafluoropropane-2-sulfonic acid is sourced from PubChem (CID 118265463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).