3,5-bis[(4,4-difluoro-3-hydroxypentoxy)carbonyl]benzenesulfonic acid

C18H22F4O9S — CID 121444734

IUPAC3,5-bis[(4,4-difluoro-3-hydroxypentoxy)carbonyl]benzenesulfonic acid
SMILESCC(F)(F)C(O)CCOC(=O)c1cc(C(=O)OCCC(O)C(C)(F)F)cc(S(=O)(=O)O)c1
InChIInChI=1S/C18H22F4O9S/c1-17(19,20)13(23)3-5-30-15(25)10-7-11(9-12(8-10)32(27,28)29)16(26)31-6-4-14(24)18(2,21)22/h7-9,13-14,23-24H,3-6H2,1-2H3,(H,27,28,29)
InChIKeyNGYYJTISWFDLOI-UHFFFAOYSA-N
MW490.42 g/mol
LogP2.06
Rot. Bonds11

About 3,5-bis[(4,4-difluoro-3-hydroxypentoxy)carbonyl]benzenesulfonic acid

3,5-bis[(4,4-difluoro-3-hydroxypentoxy)carbonyl]benzenesulfonic acid (PubChem CID 121444734) has the molecular formula C18H22F4O9S and a molecular weight of 490.42 g/mol. Its IUPAC name is 3,5-bis[(4,4-difluoro-3-hydroxypentoxy)carbonyl]benzenesulfonic acid.

Molecular Properties

Compound Name3,5-bis[(4,4-difluoro-3-hydroxypentoxy)carbonyl]benzenesulfonic acid
PubChem CID121444734
Molecular FormulaC18H22F4O9S
Molecular Weight490.42 g/mol
Exact Mass490.09
IUPAC Name3,5-bis[(4,4-difluoro-3-hydroxypentoxy)carbonyl]benzenesulfonic acid
SMILESCC(F)(F)C(O)CCOC(=O)c1cc(C(=O)OCCC(O)C(C)(F)F)cc(S(=O)(=O)O)c1
InChIInChI=1S/C18H22F4O9S/c1-17(19,20)13(23)3-5-30-15(25)10-7-11(9-12(8-10)32(27,28)29)16(26)31-6-4-14(24)18(2,21)22/h7-9,13-14,23-24H,3-6H2,1-2H3,(H,27,28,29)
InChIKeyNGYYJTISWFDLOI-UHFFFAOYSA-N
XLogP2.06
TPSA147.43 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.42
LogP ≤ 52.06
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 3,5-bis[(4,4-difluoro-3-hydroxypentoxy)carbonyl]benzenesulfonic acid?
The IUPAC name of 3,5-bis[(4,4-difluoro-3-hydroxypentoxy)carbonyl]benzenesulfonic acid (CID 121444734) is 3,5-bis[(4,4-difluoro-3-hydroxypentoxy)carbonyl]benzenesulfonic acid.
What is the SMILES notation for 3,5-bis[(4,4-difluoro-3-hydroxypentoxy)carbonyl]benzenesulfonic acid?
The canonical SMILES for 3,5-bis[(4,4-difluoro-3-hydroxypentoxy)carbonyl]benzenesulfonic acid is CC(F)(F)C(O)CCOC(=O)c1cc(C(=O)OCCC(O)C(C)(F)F)cc(S(=O)(=O)O)c1.
What is the InChIKey of 3,5-bis[(4,4-difluoro-3-hydroxypentoxy)carbonyl]benzenesulfonic acid?
The InChIKey is NGYYJTISWFDLOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F4O9S/c1-17(19,20)13(23)3-5-30-15(25)10-7-11(9-12(8-10)32(27,28)29)16(26)31-6-4-14(24)18(2,21)22/h7-9,13-14,23-24H,3-6H2,1-2H3,(H,27,28,29).
What are the key properties of 3,5-bis[(4,4-difluoro-3-hydroxypentoxy)carbonyl]benzenesulfonic acid?
3,5-bis[(4,4-difluoro-3-hydroxypentoxy)carbonyl]benzenesulfonic acid has a molecular weight of 490.42 g/mol, XLogP of 2.06, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis[(4,4-difluoro-3-hydroxypentoxy)carbonyl]benzenesulfonic acid is sourced from PubChem (CID 121444734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).