2-[2-[5,5-bis(hydroxymethyl)spiro[1,3-dithiane-2,4'-adamantane]-1'-yl]oxy-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonic acid

C19H26F2O9S3 — CID 118265591

IUPAC2-[2-[5,5-bis(hydroxymethyl)spiro[1,3-dithiane-2,4'-adamantane]-1'-yl]oxy-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonic acid
SMILESO=C(COC(=O)C(F)(F)S(=O)(=O)O)OC12CC3CC(C1)C1(SCC(CO)(CO)CS1)C(C3)C2
InChIInChI=1S/C19H26F2O9S3/c20-19(21,33(26,27)28)15(25)29-6-14(24)30-17-3-11-1-12(4-17)18(13(2-11)5-17)31-9-16(7-22,8-23)10-32-18/h11-13,22-23H,1-10H2,(H,26,27,28)
InChIKeyJRQZAZJJDUKIIW-UHFFFAOYSA-N
MW532.61 g/mol
LogP1.28
Rot. Bonds7

About 2-[2-[5,5-bis(hydroxymethyl)spiro[1,3-dithiane-2,4'-adamantane]-1'-yl]oxy-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonic acid

2-[2-[5,5-bis(hydroxymethyl)spiro[1,3-dithiane-2,4'-adamantane]-1'-yl]oxy-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonic acid (PubChem CID 118265591) has the molecular formula C19H26F2O9S3 and a molecular weight of 532.61 g/mol. Its IUPAC name is 2-[2-[5,5-bis(hydroxymethyl)spiro[1,3-dithiane-2,4'-adamantane]-1'-yl]oxy-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name2-[2-[5,5-bis(hydroxymethyl)spiro[1,3-dithiane-2,4'-adamantane]-1'-yl]oxy-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonic acid
PubChem CID118265591
Molecular FormulaC19H26F2O9S3
Molecular Weight532.61 g/mol
Exact Mass532.07
IUPAC Name2-[2-[5,5-bis(hydroxymethyl)spiro[1,3-dithiane-2,4'-adamantane]-1'-yl]oxy-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonic acid
SMILESO=C(COC(=O)C(F)(F)S(=O)(=O)O)OC12CC3CC(C1)C1(SCC(CO)(CO)CS1)C(C3)C2
InChIInChI=1S/C19H26F2O9S3/c20-19(21,33(26,27)28)15(25)29-6-14(24)30-17-3-11-1-12(4-17)18(13(2-11)5-17)31-9-16(7-22,8-23)10-32-18/h11-13,22-23H,1-10H2,(H,26,27,28)
InChIKeyJRQZAZJJDUKIIW-UHFFFAOYSA-N
XLogP1.28
TPSA147.43 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.61
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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-[2-[5,5-bis(hydroxymethyl)spiro[1,3-dithiane-2,4'-adamantane]-1'-yl]oxy-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonic acid?
The IUPAC name of 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) is 2-[2-[5,5-bis(hydroxymethyl)spiro[1,3-dithiane-2,4'-adamantane]-1'-yl]oxy-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonic acid.
What is the SMILES notation for 2-[2-[5,5-bis(hydroxymethyl)spiro[1,3-dithiane-2,4'-adamantane]-1'-yl]oxy-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonic acid?
The canonical SMILES for 2-[2-[5,5-bis(hydroxymethyl)spiro[1,3-dithiane-2,4'-adamantane]-1'-yl]oxy-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonic acid is O=C(COC(=O)C(F)(F)S(=O)(=O)O)OC12CC3CC(C1)C1(SCC(CO)(CO)CS1)C(C3)C2.
What is the InChIKey of 2-[2-[5,5-bis(hydroxymethyl)spiro[1,3-dithiane-2,4'-adamantane]-1'-yl]oxy-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonic acid?
The InChIKey is JRQZAZJJDUKIIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F2O9S3/c20-19(21,33(26,27)28)15(25)29-6-14(24)30-17-3-11-1-12(4-17)18(13(2-11)5-17)31-9-16(7-22,8-23)10-32-18/h11-13,22-23H,1-10H2,(H,26,27,28).
What are the key properties of 2-[2-[5,5-bis(hydroxymethyl)spiro[1,3-dithiane-2,4'-adamantane]-1'-yl]oxy-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonic acid?
2-[2-[5,5-bis(hydroxymethyl)spiro[1,3-dithiane-2,4'-adamantane]-1'-yl]oxy-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonic acid has a molecular weight of 532.61 g/mol, XLogP of 1.28, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[5,5-bis(hydroxymethyl)spiro[1,3-dithiane-2,4'-adamantane]-1'-yl]oxy-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonic acid is sourced from PubChem (CID 118265591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).