[3-(hydroxymethyl)-4-oxo-5-propyl-8-(trifluoromethyl)-5H-pyrano[3,2-c]chromen-2-yl]oxymethanesulfonic acid

C18H17F3O8S — CID 157305076

IUPAC[3-(hydroxymethyl)-4-oxo-5-propyl-8-(trifluoromethyl)-5H-pyrano[3,2-c]chromen-2-yl]oxymethanesulfonic acid
SMILESCCCC1Oc2cc(C(F)(F)F)ccc2-c2oc(OCS(=O)(=O)O)c(CO)c(=O)c21
InChIInChI=1S/C18H17F3O8S/c1-2-3-12-14-15(23)11(7-22)17(27-8-30(24,25)26)29-16(14)10-5-4-9(18(19,20)21)6-13(10)28-12/h4-6,12,22H,2-3,7-8H2,1H3,(H,24,25,26)
InChIKeyBCJDPBAVCZTMKU-UHFFFAOYSA-N
MW450.39 g/mol
LogP3.28
Rot. Bonds6

About [3-(hydroxymethyl)-4-oxo-5-propyl-8-(trifluoromethyl)-5H-pyrano[3,2-c]chromen-2-yl]oxymethanesulfonic acid

[3-(hydroxymethyl)-4-oxo-5-propyl-8-(trifluoromethyl)-5H-pyrano[3,2-c]chromen-2-yl]oxymethanesulfonic acid (PubChem CID 157305076) has the molecular formula C18H17F3O8S and a molecular weight of 450.39 g/mol. Its IUPAC name is [3-(hydroxymethyl)-4-oxo-5-propyl-8-(trifluoromethyl)-5H-pyrano[3,2-c]chromen-2-yl]oxymethanesulfonic acid.

Molecular Properties

Compound Name[3-(hydroxymethyl)-4-oxo-5-propyl-8-(trifluoromethyl)-5H-pyrano[3,2-c]chromen-2-yl]oxymethanesulfonic acid
PubChem CID157305076
Molecular FormulaC18H17F3O8S
Molecular Weight450.39 g/mol
Exact Mass450.06
IUPAC Name[3-(hydroxymethyl)-4-oxo-5-propyl-8-(trifluoromethyl)-5H-pyrano[3,2-c]chromen-2-yl]oxymethanesulfonic acid
SMILESCCCC1Oc2cc(C(F)(F)F)ccc2-c2oc(OCS(=O)(=O)O)c(CO)c(=O)c21
InChIInChI=1S/C18H17F3O8S/c1-2-3-12-14-15(23)11(7-22)17(27-8-30(24,25)26)29-16(14)10-5-4-9(18(19,20)21)6-13(10)28-12/h4-6,12,22H,2-3,7-8H2,1H3,(H,24,25,26)
InChIKeyBCJDPBAVCZTMKU-UHFFFAOYSA-N
XLogP3.28
TPSA123.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.39
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(hydroxymethyl)-4-oxo-5-propyl-8-(trifluoromethyl)-5H-pyrano[3,2-c]chromen-2-yl]oxymethanesulfonic acid?
The IUPAC name of [3-(hydroxymethyl)-4-oxo-5-propyl-8-(trifluoromethyl)-5H-pyrano[3,2-c]chromen-2-yl]oxymethanesulfonic acid (CID 157305076) is [3-(hydroxymethyl)-4-oxo-5-propyl-8-(trifluoromethyl)-5H-pyrano[3,2-c]chromen-2-yl]oxymethanesulfonic acid.
What is the SMILES notation for [3-(hydroxymethyl)-4-oxo-5-propyl-8-(trifluoromethyl)-5H-pyrano[3,2-c]chromen-2-yl]oxymethanesulfonic acid?
The canonical SMILES for [3-(hydroxymethyl)-4-oxo-5-propyl-8-(trifluoromethyl)-5H-pyrano[3,2-c]chromen-2-yl]oxymethanesulfonic acid is CCCC1Oc2cc(C(F)(F)F)ccc2-c2oc(OCS(=O)(=O)O)c(CO)c(=O)c21.
What is the InChIKey of [3-(hydroxymethyl)-4-oxo-5-propyl-8-(trifluoromethyl)-5H-pyrano[3,2-c]chromen-2-yl]oxymethanesulfonic acid?
The InChIKey is BCJDPBAVCZTMKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3O8S/c1-2-3-12-14-15(23)11(7-22)17(27-8-30(24,25)26)29-16(14)10-5-4-9(18(19,20)21)6-13(10)28-12/h4-6,12,22H,2-3,7-8H2,1H3,(H,24,25,26).
What are the key properties of [3-(hydroxymethyl)-4-oxo-5-propyl-8-(trifluoromethyl)-5H-pyrano[3,2-c]chromen-2-yl]oxymethanesulfonic acid?
[3-(hydroxymethyl)-4-oxo-5-propyl-8-(trifluoromethyl)-5H-pyrano[3,2-c]chromen-2-yl]oxymethanesulfonic acid has a molecular weight of 450.39 g/mol, XLogP of 3.28, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(hydroxymethyl)-4-oxo-5-propyl-8-(trifluoromethyl)-5H-pyrano[3,2-c]chromen-2-yl]oxymethanesulfonic acid is sourced from PubChem (CID 157305076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).