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

C14H20F2O7S3 — CID 118265469

IUPAC2-[5,5-bis(hydroxymethyl)spiro[1,3-dithiane-2,3'-bicyclo[2.2.1]heptane]-2'-yl]oxy-1,1-difluoro-2-oxoethanesulfonic acid
SMILESO=C(OC1C2CCC(C2)C12SCC(CO)(CO)CS2)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C14H20F2O7S3/c15-14(16,26(20,21)22)11(19)23-10-8-1-2-9(3-8)13(10)24-6-12(4-17,5-18)7-25-13/h8-10,17-18H,1-7H2,(H,20,21,22)
InChIKeyZQSOOLMQEXUIHU-UHFFFAOYSA-N
MW434.50 g/mol
LogP0.96
Rot. Bonds5

About 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

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 (PubChem CID 118265469) has the molecular formula C14H20F2O7S3 and a molecular weight of 434.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[5,5-bis(hydroxymethyl)spiro[1,3-dithiane-2,3'-bicyclo[2.2.1]heptane]-2'-yl]oxy-1,1-difluoro-2-oxoethanesulfonic acid
PubChem CID118265469
Molecular FormulaC14H20F2O7S3
Molecular Weight434.50 g/mol
Exact Mass434.03
IUPAC Name2-[5,5-bis(hydroxymethyl)spiro[1,3-dithiane-2,3'-bicyclo[2.2.1]heptane]-2'-yl]oxy-1,1-difluoro-2-oxoethanesulfonic acid
SMILESO=C(OC1C2CCC(C2)C12SCC(CO)(CO)CS2)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C14H20F2O7S3/c15-14(16,26(20,21)22)11(19)23-10-8-1-2-9(3-8)13(10)24-6-12(4-17,5-18)7-25-13/h8-10,17-18H,1-7H2,(H,20,21,22)
InChIKeyZQSOOLMQEXUIHU-UHFFFAOYSA-N
XLogP0.96
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 50.96
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

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
2-[(4'R)-5,5-bis[(2,2,2-trifluoroacetyl)oxymethyl]spiro[1,3-dioxane-2,3'-bicyclo[2.2.1]heptane]-2'-yl]oxy-1,1-difluoro-2-oxoethanesulfonic acid
CID 126756014
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
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
2-(2-bicyclo[2.2.1]heptanyloxy)-1,1-difluoro-2-oxoethanesulfonic acid
CID 59660395
[5,5-bis(hydroxymethyl)spiro[1,3-dithiane-2,4'-tricyclo[3.3.1.03,7]nonane]-1'-yl] 2,2-difluoropropanoate
CID 163467583
[5,5-bis(hydroxymethyl)spiro[1,3-dithiane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate
CID 118262051
1,1-difluoro-2-oxo-2-(4',7',7'-trimethylspiro[1,3-dithiolane-2,3'-bicyclo[2.2.1]heptane]-2'-yl)oxyethanesulfonic acid
CID 88989660
2-cycloheptyloxy-1,1-difluoro-2-oxoethanesulfonic acid
CID 87141583
2-(2-bicyclo[3.3.2]decanyloxy)-1,1-difluoro-2-oxoethanesulfonic acid
CID 147652936
1,1-difluoro-2-oxo-2-[4-(1,1,2,2,2-pentafluoroethyl)cyclohexyl]oxyethanesulfonic acid
CID 89040641
1,1-difluoro-2-[[5-(2-hydroxypropan-2-yl)-2-adamantyl]oxy]-2-oxoethanesulfonic acid
CID 162504063

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(OC1C2CCC(C2)C12SCC(CO)(CO)CS2)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 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?
The InChIKey is ZQSOOLMQEXUIHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F2O7S3/c15-14(16,26(20,21)22)11(19)23-10-8-1-2-9(3-8)13(10)24-6-12(4-17,5-18)7-25-13/h8-10,17-18H,1-7H2,(H,20,21,22).
What are the key properties of 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?
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 has a molecular weight of 434.50 g/mol, XLogP of 0.96, 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-2,3'-bicyclo[2.2.1]heptane]-2'-yl]oxy-1,1-difluoro-2-oxoethanesulfonic acid is sourced from PubChem (CID 118265469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).