3-acetyloxy-2-[1-bromo-3-(sulfinoamino)propyl]-5-(2,5-dichlorophenyl)-4-hydroxyfuran

C15H14BrCl2NO6S — CID 90081149

IUPAC3-acetyloxy-2-[1-bromo-3-(sulfinoamino)propyl]-5-(2,5-dichlorophenyl)-4-hydroxyfuran
SMILESCC(=O)Oc1c(C(Br)CCNS(=O)O)oc(-c2cc(Cl)ccc2Cl)c1O
InChIInChI=1S/C15H14BrCl2NO6S/c1-7(20)24-15-12(21)13(9-6-8(17)2-3-11(9)18)25-14(15)10(16)4-5-19-26(22)23/h2-3,6,10,19,21H,4-5H2,1H3,(H,22,23)
InChIKeyDMGSJUPKXAPLOP-UHFFFAOYSA-N
MW487.16 g/mol
LogP4.44
Rot. Bonds7

About 3-acetyloxy-2-[1-bromo-3-(sulfinoamino)propyl]-5-(2,5-dichlorophenyl)-4-hydroxyfuran

3-acetyloxy-2-[1-bromo-3-(sulfinoamino)propyl]-5-(2,5-dichlorophenyl)-4-hydroxyfuran (PubChem CID 90081149) has the molecular formula C15H14BrCl2NO6S and a molecular weight of 487.16 g/mol. Its IUPAC name is 3-acetyloxy-2-[1-bromo-3-(sulfinoamino)propyl]-5-(2,5-dichlorophenyl)-4-hydroxyfuran.

Molecular Properties

Compound Name3-acetyloxy-2-[1-bromo-3-(sulfinoamino)propyl]-5-(2,5-dichlorophenyl)-4-hydroxyfuran
PubChem CID90081149
Molecular FormulaC15H14BrCl2NO6S
Molecular Weight487.16 g/mol
Exact Mass484.91
IUPAC Name3-acetyloxy-2-[1-bromo-3-(sulfinoamino)propyl]-5-(2,5-dichlorophenyl)-4-hydroxyfuran
SMILESCC(=O)Oc1c(C(Br)CCNS(=O)O)oc(-c2cc(Cl)ccc2Cl)c1O
InChIInChI=1S/C15H14BrCl2NO6S/c1-7(20)24-15-12(21)13(9-6-8(17)2-3-11(9)18)25-14(15)10(16)4-5-19-26(22)23/h2-3,6,10,19,21H,4-5H2,1H3,(H,22,23)
InChIKeyDMGSJUPKXAPLOP-UHFFFAOYSA-N
XLogP4.44
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.16
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

3-acetyloxy-2-[1-bromo-3-(sulfinoamino)propyl]-5-(2,4-dichlorophenyl)-4-hydroxyfuran
CID 90081378
3-acetyloxy-2-[1-bromo-3-(sulfinoamino)propyl]-5-(4-chlorophenyl)-4-hydroxyfuran
CID 90081630
3-acetyloxy-2-[1-bromo-3-(sulfinoamino)propyl]-5-(2,4-dimethoxyphenyl)-4-hydroxyfuran
CID 90081373
[5-(2,5-dichlorophenyl)-2-(2,5-dioxopyrrolidin-1-yl)-4-hydroxyfuran-3-yl] acetate
CID 90081039
[2-acetamido-5-(2-chlorophenyl)-4-hydroxyfuran-3-yl] acetate
CID 90082086
[5-(2,4-dichlorophenyl)-2-(2,5-dioxopyrrolidin-1-yl)-4-hydroxyfuran-3-yl] acetate
CID 90081056
(7-chloro-4-hydroxy-3-methoxynaphthalen-1-yl) acetate
CID 19872773
[6-chloro-2,3-bis(2,2-dimethylpropoxy)-4-hydroxynaphthalen-1-yl] acetate
CID 23038828
1-(2,5-dichlorophenyl)butane-1,3-dione
CID 43089597
(3-chloro-2,6-difluorophenyl) acetate
CID 134561952
bicyclo[2.2.0]hexa-1,3,5-triene;(7-chloro-4-hydroxy-2,3-dimethoxynaphthalen-1-yl) acetate
CID 23038234
N-[5-(2,4-dichlorophenyl)-3,4-dihydroxyfuran-2-yl]acetamide
CID 90081764

Frequently Asked Questions

What is the IUPAC name of 3-acetyloxy-2-[1-bromo-3-(sulfinoamino)propyl]-5-(2,5-dichlorophenyl)-4-hydroxyfuran?
The IUPAC name of 3-acetyloxy-2-[1-bromo-3-(sulfinoamino)propyl]-5-(2,5-dichlorophenyl)-4-hydroxyfuran (CID 90081149) is 3-acetyloxy-2-[1-bromo-3-(sulfinoamino)propyl]-5-(2,5-dichlorophenyl)-4-hydroxyfuran.
What is the SMILES notation for 3-acetyloxy-2-[1-bromo-3-(sulfinoamino)propyl]-5-(2,5-dichlorophenyl)-4-hydroxyfuran?
The canonical SMILES for 3-acetyloxy-2-[1-bromo-3-(sulfinoamino)propyl]-5-(2,5-dichlorophenyl)-4-hydroxyfuran is CC(=O)Oc1c(C(Br)CCNS(=O)O)oc(-c2cc(Cl)ccc2Cl)c1O.
What is the InChIKey of 3-acetyloxy-2-[1-bromo-3-(sulfinoamino)propyl]-5-(2,5-dichlorophenyl)-4-hydroxyfuran?
The InChIKey is DMGSJUPKXAPLOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrCl2NO6S/c1-7(20)24-15-12(21)13(9-6-8(17)2-3-11(9)18)25-14(15)10(16)4-5-19-26(22)23/h2-3,6,10,19,21H,4-5H2,1H3,(H,22,23).
What are the key properties of 3-acetyloxy-2-[1-bromo-3-(sulfinoamino)propyl]-5-(2,5-dichlorophenyl)-4-hydroxyfuran?
3-acetyloxy-2-[1-bromo-3-(sulfinoamino)propyl]-5-(2,5-dichlorophenyl)-4-hydroxyfuran has a molecular weight of 487.16 g/mol, XLogP of 4.44, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyloxy-2-[1-bromo-3-(sulfinoamino)propyl]-5-(2,5-dichlorophenyl)-4-hydroxyfuran is sourced from PubChem (CID 90081149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).