2-(3,3-dihydroxypropoxy)-1,1,2,2-tetrafluoroethanesulfonic acid

C5H8F4O6S — CID 19938693

IUPAC2-(3,3-dihydroxypropoxy)-1,1,2,2-tetrafluoroethanesulfonic acid
SMILESO=S(=O)(O)C(F)(F)C(F)(F)OCCC(O)O
InChIInChI=1S/C5H8F4O6S/c6-4(7,15-2-1-3(10)11)5(8,9)16(12,13)14/h3,10-11H,1-2H2,(H,12,13,14)
InChIKeyGXYPGGRTUJUTIL-UHFFFAOYSA-N
MW272.17 g/mol
LogP-0.22
Rot. Bonds6

About 2-(3,3-dihydroxypropoxy)-1,1,2,2-tetrafluoroethanesulfonic acid

2-(3,3-dihydroxypropoxy)-1,1,2,2-tetrafluoroethanesulfonic acid (PubChem CID 19938693) has the molecular formula C5H8F4O6S and a molecular weight of 272.17 g/mol. Its IUPAC name is 2-(3,3-dihydroxypropoxy)-1,1,2,2-tetrafluoroethanesulfonic acid.

Molecular Properties

Compound Name2-(3,3-dihydroxypropoxy)-1,1,2,2-tetrafluoroethanesulfonic acid
PubChem CID19938693
Molecular FormulaC5H8F4O6S
Molecular Weight272.17 g/mol
Exact Mass272.00
IUPAC Name2-(3,3-dihydroxypropoxy)-1,1,2,2-tetrafluoroethanesulfonic acid
SMILESO=S(=O)(O)C(F)(F)C(F)(F)OCCC(O)O
InChIInChI=1S/C5H8F4O6S/c6-4(7,15-2-1-3(10)11)5(8,9)16(12,13)14/h3,10-11H,1-2H2,(H,12,13,14)
InChIKeyGXYPGGRTUJUTIL-UHFFFAOYSA-N
XLogP-0.22
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.17
LogP ≤ 5-0.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1,1,2,2-tetrafluoro-2-(2,2,3,3,3-pentafluoropropoxy)ethanesulfonic acid
CID 14028422
1,1,2,2-tetrafluoro-2-(oxiran-2-ylmethoxy)ethanesulfonic acid
CID 22568726
1,1,2,2-tetrafluoro-2-(1,2,2,2-tetrafluoroethoxy)ethanesulfonic acid
CID 87285272
2-[5-[2,3-bis[4,4,5,5-tetrafluoro-5-(1,1,2,2-tetrafluoro-2-sulfoethoxy)pentoxy]propoxy]-1,1,2,2-tetrafluoropentoxy]-1,1,2,2-tetrafluoroethanesulfonic acid
CID 58616442
2-(1,1,2,2,3,3,4,4,5,5-decafluoropentoxy)-1,1,2,2-tetrafluoroethanesulfonic acid
CID 139595509
1,1,2,2-tetrafluoro-2-[1,1,1,2,3,3-hexafluoro-3-[1,1,1,2,3,3-hexafluoro-3-(1,1,2,2,2-pentafluoroethoxy)propan-2-yl]oxypropan-2-yl]oxyethanesulfonic acid
CID 165365763
1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecoxy)ethanesulfonic acid
CID 162679396
1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)ethanesulfonic acid
CID 22568764
1,1,2,2-tetrafluoro-2-[1,1,1,2,3,3-hexafluoro-3-(1,1,2,2,2-pentafluoroethoxy)propan-2-yl]oxyethanesulfonic acid
CID 4604312
1,1,2,2-tetrafluoro-2-[2-[2,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoyl]oxyethoxy]ethanesulfonic acid
CID 155203543
2-[4-(adamantane-1-carbonyloxy)butoxy]-1,1,2,2-tetrafluoroethanesulfonic acid
CID 122518340
1,1,2,2-tetrafluoro-2-(1-fluoroethenoxy)ethanesulfonic acid
CID 54011972

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dihydroxypropoxy)-1,1,2,2-tetrafluoroethanesulfonic acid?
The IUPAC name of 2-(3,3-dihydroxypropoxy)-1,1,2,2-tetrafluoroethanesulfonic acid (CID 19938693) is 2-(3,3-dihydroxypropoxy)-1,1,2,2-tetrafluoroethanesulfonic acid.
What is the SMILES notation for 2-(3,3-dihydroxypropoxy)-1,1,2,2-tetrafluoroethanesulfonic acid?
The canonical SMILES for 2-(3,3-dihydroxypropoxy)-1,1,2,2-tetrafluoroethanesulfonic acid is O=S(=O)(O)C(F)(F)C(F)(F)OCCC(O)O.
What is the InChIKey of 2-(3,3-dihydroxypropoxy)-1,1,2,2-tetrafluoroethanesulfonic acid?
The InChIKey is GXYPGGRTUJUTIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8F4O6S/c6-4(7,15-2-1-3(10)11)5(8,9)16(12,13)14/h3,10-11H,1-2H2,(H,12,13,14).
What are the key properties of 2-(3,3-dihydroxypropoxy)-1,1,2,2-tetrafluoroethanesulfonic acid?
2-(3,3-dihydroxypropoxy)-1,1,2,2-tetrafluoroethanesulfonic acid has a molecular weight of 272.17 g/mol, XLogP of -0.22, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dihydroxypropoxy)-1,1,2,2-tetrafluoroethanesulfonic acid is sourced from PubChem (CID 19938693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).