2-[5,5-bis(hydroxymethyl)spiro[1,3-dithiane-2,4'-adamantane]-1'-yl]oxycarbonyl-1,1,1,3,3,3-hexafluoropropane-2-sulfonic acid

C19H24F6O7S3 — CID 118265580

IUPAC2-[5,5-bis(hydroxymethyl)spiro[1,3-dithiane-2,4'-adamantane]-1'-yl]oxycarbonyl-1,1,1,3,3,3-hexafluoropropane-2-sulfonic acid
SMILESO=C(OC12CC3CC(C1)C1(SCC(CO)(CO)CS1)C(C3)C2)C(C(F)(F)F)(C(F)(F)F)S(=O)(=O)O
InChIInChI=1S/C19H24F6O7S3/c20-18(21,22)17(19(23,24)25,35(29,30)31)13(28)32-15-3-10-1-11(4-15)16(12(2-10)5-15)33-8-14(6-26,7-27)9-34-16/h10-12,26-27H,1-9H2,(H,29,30,31)
InChIKeyVPTGWZBHYQGKOP-UHFFFAOYSA-N
MW574.58 g/mol
LogP3.01
Rot. Bonds5

About 2-[5,5-bis(hydroxymethyl)spiro[1,3-dithiane-2,4'-adamantane]-1'-yl]oxycarbonyl-1,1,1,3,3,3-hexafluoropropane-2-sulfonic acid

2-[5,5-bis(hydroxymethyl)spiro[1,3-dithiane-2,4'-adamantane]-1'-yl]oxycarbonyl-1,1,1,3,3,3-hexafluoropropane-2-sulfonic acid (PubChem CID 118265580) has the molecular formula C19H24F6O7S3 and a molecular weight of 574.58 g/mol. Its IUPAC name is 2-[5,5-bis(hydroxymethyl)spiro[1,3-dithiane-2,4'-adamantane]-1'-yl]oxycarbonyl-1,1,1,3,3,3-hexafluoropropane-2-sulfonic acid.

Molecular Properties

Compound Name2-[5,5-bis(hydroxymethyl)spiro[1,3-dithiane-2,4'-adamantane]-1'-yl]oxycarbonyl-1,1,1,3,3,3-hexafluoropropane-2-sulfonic acid
PubChem CID118265580
Molecular FormulaC19H24F6O7S3
Molecular Weight574.58 g/mol
Exact Mass574.06
IUPAC Name2-[5,5-bis(hydroxymethyl)spiro[1,3-dithiane-2,4'-adamantane]-1'-yl]oxycarbonyl-1,1,1,3,3,3-hexafluoropropane-2-sulfonic acid
SMILESO=C(OC12CC3CC(C1)C1(SCC(CO)(CO)CS1)C(C3)C2)C(C(F)(F)F)(C(F)(F)F)S(=O)(=O)O
InChIInChI=1S/C19H24F6O7S3/c20-18(21,22)17(19(23,24)25,35(29,30)31)13(28)32-15-3-10-1-11(4-15)16(12(2-10)5-15)33-8-14(6-26,7-27)9-34-16/h10-12,26-27H,1-9H2,(H,29,30,31)
InChIKeyVPTGWZBHYQGKOP-UHFFFAOYSA-N
XLogP3.01
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.58
LogP ≤ 53.01
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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Related Compounds

[5,5-bis(hydroxymethyl)spiro[1,3-dithiane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate
CID 118262051
2-[2-[5,5-bis(hydroxymethyl)spiro[1,3-dithiane-2,4'-adamantane]-1'-yl]oxy-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 118265591
[5,5-bis(hydroxymethyl)spiro[1,3-dithiane-2,4'-tricyclo[3.3.1.03,7]nonane]-1'-yl] 2,2-difluoropropanoate
CID 163467583
1,1,1,3,3,4,4,4-octafluoro-2-[(4-hydroxy-1-adamantyl)oxycarbonyl]butane-2-sulfonic acid
CID 87412498
spiro[1,3-dithiolane-2,4'-adamantane]-1'-yl 2-fluoro-2-methylpropanoate
CID 58108123
3-(1-adamantyloxy)-1,1,1,2-tetrafluoro-3-oxopropane-2-sulfonic acid
CID 89040622
2-[5,5-bis(hydroxymethyl)spiro[1,3-dithiane-2,3'-bicyclo[2.2.1]heptane]-2'-yl]oxy-1,1-difluoro-2-oxoethanesulfonic acid
CID 118265469
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
1-(1-adamantyloxy)-2-fluoro-1-oxobutane-2-sulfonic acid
CID 121382069
1,1,1,2-tetrafluoro-3-oxo-3-[4-[(2,2,2-trifluoroacetyl)oxymethyl]spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl]oxypropane-2-sulfonic acid
CID 118265112
1,1-difluoro-2-oxo-2-(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-yl)oxyethanesulfonate
CID 156674857
2-[2-(1-adamantylmethoxy)-2-oxoethoxy]carbonyl-1,1,1,3,3,3-hexafluoropropane-2-sulfonic acid
CID 87141747

Frequently Asked Questions

What is the IUPAC name of 2-[5,5-bis(hydroxymethyl)spiro[1,3-dithiane-2,4'-adamantane]-1'-yl]oxycarbonyl-1,1,1,3,3,3-hexafluoropropane-2-sulfonic acid?
The IUPAC name of 2-[5,5-bis(hydroxymethyl)spiro[1,3-dithiane-2,4'-adamantane]-1'-yl]oxycarbonyl-1,1,1,3,3,3-hexafluoropropane-2-sulfonic acid (CID 118265580) is 2-[5,5-bis(hydroxymethyl)spiro[1,3-dithiane-2,4'-adamantane]-1'-yl]oxycarbonyl-1,1,1,3,3,3-hexafluoropropane-2-sulfonic acid.
What is the SMILES notation for 2-[5,5-bis(hydroxymethyl)spiro[1,3-dithiane-2,4'-adamantane]-1'-yl]oxycarbonyl-1,1,1,3,3,3-hexafluoropropane-2-sulfonic acid?
The canonical SMILES for 2-[5,5-bis(hydroxymethyl)spiro[1,3-dithiane-2,4'-adamantane]-1'-yl]oxycarbonyl-1,1,1,3,3,3-hexafluoropropane-2-sulfonic acid is O=C(OC12CC3CC(C1)C1(SCC(CO)(CO)CS1)C(C3)C2)C(C(F)(F)F)(C(F)(F)F)S(=O)(=O)O.
What is the InChIKey of 2-[5,5-bis(hydroxymethyl)spiro[1,3-dithiane-2,4'-adamantane]-1'-yl]oxycarbonyl-1,1,1,3,3,3-hexafluoropropane-2-sulfonic acid?
The InChIKey is VPTGWZBHYQGKOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F6O7S3/c20-18(21,22)17(19(23,24)25,35(29,30)31)13(28)32-15-3-10-1-11(4-15)16(12(2-10)5-15)33-8-14(6-26,7-27)9-34-16/h10-12,26-27H,1-9H2,(H,29,30,31).
What are the key properties of 2-[5,5-bis(hydroxymethyl)spiro[1,3-dithiane-2,4'-adamantane]-1'-yl]oxycarbonyl-1,1,1,3,3,3-hexafluoropropane-2-sulfonic acid?
2-[5,5-bis(hydroxymethyl)spiro[1,3-dithiane-2,4'-adamantane]-1'-yl]oxycarbonyl-1,1,1,3,3,3-hexafluoropropane-2-sulfonic acid has a molecular weight of 574.58 g/mol, XLogP of 3.01, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5,5-bis(hydroxymethyl)spiro[1,3-dithiane-2,4'-adamantane]-1'-yl]oxycarbonyl-1,1,1,3,3,3-hexafluoropropane-2-sulfonic acid is sourced from PubChem (CID 118265580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).