[3-[4-[4-[3-(furan-2-carbonyloxy)-2-hydroxypropoxy]phenyl]sulfonylphenoxy]-2-hydroxypropyl] furan-2-carboxylate

C28H26O12S — CID 164930360

IUPAC[3-[4-[4-[3-(furan-2-carbonyloxy)-2-hydroxypropoxy]phenyl]sulfonylphenoxy]-2-hydroxypropyl] furan-2-carboxylate
SMILESO=C(OCC(O)COc1ccc(S(=O)(=O)c2ccc(OCC(O)COC(=O)c3ccco3)cc2)cc1)c1ccco1
InChIInChI=1S/C28H26O12S/c29-19(17-39-27(31)25-3-1-13-35-25)15-37-21-5-9-23(10-6-21)41(33,34)24-11-7-22(8-12-24)38-16-20(30)18-40-28(32)26-4-2-14-36-26/h1-14,19-20,29-30H,15-18H2
InChIKeyJLVDTBUZLGJRKV-UHFFFAOYSA-N
MW586.57 g/mol
LogP2.90
Rot. Bonds14

About [3-[4-[4-[3-(furan-2-carbonyloxy)-2-hydroxypropoxy]phenyl]sulfonylphenoxy]-2-hydroxypropyl] furan-2-carboxylate

[3-[4-[4-[3-(furan-2-carbonyloxy)-2-hydroxypropoxy]phenyl]sulfonylphenoxy]-2-hydroxypropyl] furan-2-carboxylate (PubChem CID 164930360) has the molecular formula C28H26O12S and a molecular weight of 586.57 g/mol. Its IUPAC name is [3-[4-[4-[3-(furan-2-carbonyloxy)-2-hydroxypropoxy]phenyl]sulfonylphenoxy]-2-hydroxypropyl] furan-2-carboxylate.

Molecular Properties

Compound Name[3-[4-[4-[3-(furan-2-carbonyloxy)-2-hydroxypropoxy]phenyl]sulfonylphenoxy]-2-hydroxypropyl] furan-2-carboxylate
PubChem CID164930360
Molecular FormulaC28H26O12S
Molecular Weight586.57 g/mol
Exact Mass586.11
IUPAC Name[3-[4-[4-[3-(furan-2-carbonyloxy)-2-hydroxypropoxy]phenyl]sulfonylphenoxy]-2-hydroxypropyl] furan-2-carboxylate
SMILESO=C(OCC(O)COc1ccc(S(=O)(=O)c2ccc(OCC(O)COC(=O)c3ccco3)cc2)cc1)c1ccco1
InChIInChI=1S/C28H26O12S/c29-19(17-39-27(31)25-3-1-13-35-25)15-37-21-5-9-23(10-6-21)41(33,34)24-11-7-22(8-12-24)38-16-20(30)18-40-28(32)26-4-2-14-36-26/h1-14,19-20,29-30H,15-18H2
InChIKeyJLVDTBUZLGJRKV-UHFFFAOYSA-N
XLogP2.90
TPSA171.94 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.57
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Related Compounds

[3-[4-[1-[4-[3-(furan-2-carbonyloxy)-2-hydroxypropoxy]phenyl]ethyl]phenoxy]-2-hydroxypropyl] furan-2-carboxylate
CID 164930337
[2-hydroxy-3-[4-[4-[2-hydroxy-3-(3,4,5-trihydroxybenzoyl)oxypropoxy]phenyl]sulfonylphenoxy]propyl] 3,4,5-trihydroxybenzoate
CID 163571118
N-[4-[3-(2,6-dichlorophenoxy)-2-hydroxypropoxy]phenyl]furan-2-carboxamide
CID 167777956
bromomethyl furan-2-carboxylate
CID 54363056
(2-hydroxy-3-phenoxypropyl) 4-[4-(2-hydroxy-3-phenoxypropoxy)carbonylphenoxy]benzoate
CID 59866995
3-(furan-2-carbonyloxy)propane-1-sulfonate
CID 140586101
N-[4-[2-hydroxy-3-(3-methylphenoxy)propoxy]phenyl]furan-2-carboxamide
CID 46406954
N-[4-[(2S)-2-hydroxy-3-(2,3,6-trimethylphenoxy)propoxy]phenyl]furan-2-carboxamide
CID 34531403
3-(furan-2-carbonyloxy)propane-1-sulfonic acid
CID 88573646
1-(2-methylpropoxy)-4-[4-(2-methylpropoxy)phenyl]sulfonylbenzene
CID 22131571
(2S)-1-(2,3-dihydroindol-1-yl)-3-[4-[4-[(2S)-3-(2,3-dihydroindol-1-yl)-2-hydroxypropoxy]phenyl]sulfonylphenoxy]propan-2-ol
CID 100822983
[2-oxo-2-(4-sulfamoylanilino)ethyl] furan-2-carboxylate
CID 2389466

Frequently Asked Questions

What is the IUPAC name of [3-[4-[4-[3-(furan-2-carbonyloxy)-2-hydroxypropoxy]phenyl]sulfonylphenoxy]-2-hydroxypropyl] furan-2-carboxylate?
The IUPAC name of [3-[4-[4-[3-(furan-2-carbonyloxy)-2-hydroxypropoxy]phenyl]sulfonylphenoxy]-2-hydroxypropyl] furan-2-carboxylate (CID 164930360) is [3-[4-[4-[3-(furan-2-carbonyloxy)-2-hydroxypropoxy]phenyl]sulfonylphenoxy]-2-hydroxypropyl] furan-2-carboxylate.
What is the SMILES notation for [3-[4-[4-[3-(furan-2-carbonyloxy)-2-hydroxypropoxy]phenyl]sulfonylphenoxy]-2-hydroxypropyl] furan-2-carboxylate?
The canonical SMILES for [3-[4-[4-[3-(furan-2-carbonyloxy)-2-hydroxypropoxy]phenyl]sulfonylphenoxy]-2-hydroxypropyl] furan-2-carboxylate is O=C(OCC(O)COc1ccc(S(=O)(=O)c2ccc(OCC(O)COC(=O)c3ccco3)cc2)cc1)c1ccco1.
What is the InChIKey of [3-[4-[4-[3-(furan-2-carbonyloxy)-2-hydroxypropoxy]phenyl]sulfonylphenoxy]-2-hydroxypropyl] furan-2-carboxylate?
The InChIKey is JLVDTBUZLGJRKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26O12S/c29-19(17-39-27(31)25-3-1-13-35-25)15-37-21-5-9-23(10-6-21)41(33,34)24-11-7-22(8-12-24)38-16-20(30)18-40-28(32)26-4-2-14-36-26/h1-14,19-20,29-30H,15-18H2.
What are the key properties of [3-[4-[4-[3-(furan-2-carbonyloxy)-2-hydroxypropoxy]phenyl]sulfonylphenoxy]-2-hydroxypropyl] furan-2-carboxylate?
[3-[4-[4-[3-(furan-2-carbonyloxy)-2-hydroxypropoxy]phenyl]sulfonylphenoxy]-2-hydroxypropyl] furan-2-carboxylate has a molecular weight of 586.57 g/mol, XLogP of 2.90, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[4-[3-(furan-2-carbonyloxy)-2-hydroxypropoxy]phenyl]sulfonylphenoxy]-2-hydroxypropyl] furan-2-carboxylate is sourced from PubChem (CID 164930360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).