3,5-bis[(3-fluoro-3-hydroxypropoxy)carbonyl]benzenesulfonic acid

C14H16F2O9S — CID 121444704

IUPAC3,5-bis[(3-fluoro-3-hydroxypropoxy)carbonyl]benzenesulfonic acid
SMILESO=C(OCCC(O)F)c1cc(C(=O)OCCC(O)F)cc(S(=O)(=O)O)c1
InChIInChI=1S/C14H16F2O9S/c15-11(17)1-3-24-13(19)8-5-9(7-10(6-8)26(21,22)23)14(20)25-4-2-12(16)18/h5-7,11-12,17-18H,1-4H2,(H,21,22,23)
InChIKeyLHKUQBSQDQPVLO-UHFFFAOYSA-N
MW398.34 g/mol
LogP0.60
Rot. Bonds9

About 3,5-bis[(3-fluoro-3-hydroxypropoxy)carbonyl]benzenesulfonic acid

3,5-bis[(3-fluoro-3-hydroxypropoxy)carbonyl]benzenesulfonic acid (PubChem CID 121444704) has the molecular formula C14H16F2O9S and a molecular weight of 398.34 g/mol. Its IUPAC name is 3,5-bis[(3-fluoro-3-hydroxypropoxy)carbonyl]benzenesulfonic acid.

Molecular Properties

Compound Name3,5-bis[(3-fluoro-3-hydroxypropoxy)carbonyl]benzenesulfonic acid
PubChem CID121444704
Molecular FormulaC14H16F2O9S
Molecular Weight398.34 g/mol
Exact Mass398.05
IUPAC Name3,5-bis[(3-fluoro-3-hydroxypropoxy)carbonyl]benzenesulfonic acid
SMILESO=C(OCCC(O)F)c1cc(C(=O)OCCC(O)F)cc(S(=O)(=O)O)c1
InChIInChI=1S/C14H16F2O9S/c15-11(17)1-3-24-13(19)8-5-9(7-10(6-8)26(21,22)23)14(20)25-4-2-12(16)18/h5-7,11-12,17-18H,1-4H2,(H,21,22,23)
InChIKeyLHKUQBSQDQPVLO-UHFFFAOYSA-N
XLogP0.60
TPSA147.43 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.34
LogP ≤ 50.60
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

CID 57489105
CID 57489105
lithium;3,5-bis(propoxycarbonyl)benzenesulfonic acid;hydride
CID 174500034
potassium 3,5-bis(ethoxycarbonyl)benzenesulfonic acid
CID 23355943
2-[3-(carboxymethoxycarbonyl)-5-sulfobenzoyl]oxyacetic acid
CID 54530923
potassium 3-(2-hydroxyethoxycarbonyl)-5-sulfobenzoate
CID 141132154
3,5-bis(2-hydroxyethoxycarbonyl)benzenesulfonic acid;tetraphenylphosphanium
CID 87592821
3,5-bis(2,2-dimethylpropoxycarbonyl)benzenesulfonic acid
CID 22263417
3-[2-(2-hydroxyethoxy)ethoxycarbonyl]-5-sulfobenzoate
CID 18798115
magnesium bis(3,5-bis(3-methylbutoxycarbonyl)benzenesulfonate)
CID 87698263
3,5-bis[(tetramethyl-λ5-phosphanyl)oxycarbonyl]benzenesulfonic acid
CID 141238931
tetrakis(barium(2+));3,5-bis(methoxycarbonyl)benzenesulfonic acid;hydride
CID 173010443
calcium;3,5-bis(octan-3-yloxycarbonyl)benzenesulfonic acid;hydride
CID 173206489

Frequently Asked Questions

What is the IUPAC name of 3,5-bis[(3-fluoro-3-hydroxypropoxy)carbonyl]benzenesulfonic acid?
The IUPAC name of 3,5-bis[(3-fluoro-3-hydroxypropoxy)carbonyl]benzenesulfonic acid (CID 121444704) is 3,5-bis[(3-fluoro-3-hydroxypropoxy)carbonyl]benzenesulfonic acid.
What is the SMILES notation for 3,5-bis[(3-fluoro-3-hydroxypropoxy)carbonyl]benzenesulfonic acid?
The canonical SMILES for 3,5-bis[(3-fluoro-3-hydroxypropoxy)carbonyl]benzenesulfonic acid is O=C(OCCC(O)F)c1cc(C(=O)OCCC(O)F)cc(S(=O)(=O)O)c1.
What is the InChIKey of 3,5-bis[(3-fluoro-3-hydroxypropoxy)carbonyl]benzenesulfonic acid?
The InChIKey is LHKUQBSQDQPVLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2O9S/c15-11(17)1-3-24-13(19)8-5-9(7-10(6-8)26(21,22)23)14(20)25-4-2-12(16)18/h5-7,11-12,17-18H,1-4H2,(H,21,22,23).
What are the key properties of 3,5-bis[(3-fluoro-3-hydroxypropoxy)carbonyl]benzenesulfonic acid?
3,5-bis[(3-fluoro-3-hydroxypropoxy)carbonyl]benzenesulfonic acid has a molecular weight of 398.34 g/mol, XLogP of 0.60, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis[(3-fluoro-3-hydroxypropoxy)carbonyl]benzenesulfonic acid is sourced from PubChem (CID 121444704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).