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

C17H20BrNO8S — CID 90081373

IUPAC3-acetyloxy-2-[1-bromo-3-(sulfinoamino)propyl]-5-(2,4-dimethoxyphenyl)-4-hydroxyfuran
SMILESCOc1ccc(-c2oc(C(Br)CCNS(=O)O)c(OC(C)=O)c2O)c(OC)c1
InChIInChI=1S/C17H20BrNO8S/c1-9(20)26-17-14(21)15(11-5-4-10(24-2)8-13(11)25-3)27-16(17)12(18)6-7-19-28(22)23/h4-5,8,12,19,21H,6-7H2,1-3H3,(H,22,23)
InChIKeyGTUUQNSNKFGBJH-UHFFFAOYSA-N
MW478.32 g/mol
LogP3.15
Rot. Bonds9

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

3-acetyloxy-2-[1-bromo-3-(sulfinoamino)propyl]-5-(2,4-dimethoxyphenyl)-4-hydroxyfuran (PubChem CID 90081373) has the molecular formula C17H20BrNO8S and a molecular weight of 478.32 g/mol. Its IUPAC name is 3-acetyloxy-2-[1-bromo-3-(sulfinoamino)propyl]-5-(2,4-dimethoxyphenyl)-4-hydroxyfuran.

Molecular Properties

Compound Name3-acetyloxy-2-[1-bromo-3-(sulfinoamino)propyl]-5-(2,4-dimethoxyphenyl)-4-hydroxyfuran
PubChem CID90081373
Molecular FormulaC17H20BrNO8S
Molecular Weight478.32 g/mol
Exact Mass477.01
IUPAC Name3-acetyloxy-2-[1-bromo-3-(sulfinoamino)propyl]-5-(2,4-dimethoxyphenyl)-4-hydroxyfuran
SMILESCOc1ccc(-c2oc(C(Br)CCNS(=O)O)c(OC(C)=O)c2O)c(OC)c1
InChIInChI=1S/C17H20BrNO8S/c1-9(20)26-17-14(21)15(11-5-4-10(24-2)8-13(11)25-3)27-16(17)12(18)6-7-19-28(22)23/h4-5,8,12,19,21H,6-7H2,1-3H3,(H,22,23)
InChIKeyGTUUQNSNKFGBJH-UHFFFAOYSA-N
XLogP3.15
TPSA127.46 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.32
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-(2,5-dichlorophenyl)-4-hydroxyfuran
CID 90081149
3-acetyloxy-2-[1-bromo-3-(sulfinatoamino)propyl]-4-hydroxy-5-(4-methoxyphenyl)furan
CID 90082267
3-acetyloxy-2-[1-bromo-3-(sulfinoamino)propyl]-5-(4-chlorophenyl)-4-hydroxyfuran
CID 90081630
2-[1-bromo-3-(sulfinatoamino)propyl]-5-(3,4-dichlorophenyl)-4-hydroxy-3-trimethylsilyloxyfuran
CID 90080598
2-[1-bromo-3-(sulfinatoamino)propyl]-5-(2,3-dichlorophenyl)-4-hydroxy-3-trimethylsilyloxyfuran
CID 90080769
(2,4,6-trimethoxyphenyl) acetate
CID 68597137
N-[2-(2,4-dimethoxyphenyl)-3-ethyl-1-benzofuran-6-yl]acetamide
CID 90272705
[5-hydroxy-2-(4-methoxyphenyl)phenyl] acetate
CID 164597980
(4-acetyloxyphenyl) 2,4-dimethoxybenzoate
CID 59769025
N-[2-(2,4-dimethoxyphenyl)phenyl]acetamide
CID 86081519
[4-(hydroxymethyl)-3-methoxyphenyl] acetate
CID 57125799

Frequently Asked Questions

What is the IUPAC name of 3-acetyloxy-2-[1-bromo-3-(sulfinoamino)propyl]-5-(2,4-dimethoxyphenyl)-4-hydroxyfuran?
The IUPAC name of 3-acetyloxy-2-[1-bromo-3-(sulfinoamino)propyl]-5-(2,4-dimethoxyphenyl)-4-hydroxyfuran (CID 90081373) is 3-acetyloxy-2-[1-bromo-3-(sulfinoamino)propyl]-5-(2,4-dimethoxyphenyl)-4-hydroxyfuran.
What is the SMILES notation for 3-acetyloxy-2-[1-bromo-3-(sulfinoamino)propyl]-5-(2,4-dimethoxyphenyl)-4-hydroxyfuran?
The canonical SMILES for 3-acetyloxy-2-[1-bromo-3-(sulfinoamino)propyl]-5-(2,4-dimethoxyphenyl)-4-hydroxyfuran is COc1ccc(-c2oc(C(Br)CCNS(=O)O)c(OC(C)=O)c2O)c(OC)c1.
What is the InChIKey of 3-acetyloxy-2-[1-bromo-3-(sulfinoamino)propyl]-5-(2,4-dimethoxyphenyl)-4-hydroxyfuran?
The InChIKey is GTUUQNSNKFGBJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNO8S/c1-9(20)26-17-14(21)15(11-5-4-10(24-2)8-13(11)25-3)27-16(17)12(18)6-7-19-28(22)23/h4-5,8,12,19,21H,6-7H2,1-3H3,(H,22,23).
What are the key properties of 3-acetyloxy-2-[1-bromo-3-(sulfinoamino)propyl]-5-(2,4-dimethoxyphenyl)-4-hydroxyfuran?
3-acetyloxy-2-[1-bromo-3-(sulfinoamino)propyl]-5-(2,4-dimethoxyphenyl)-4-hydroxyfuran has a molecular weight of 478.32 g/mol, XLogP of 3.15, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyloxy-2-[1-bromo-3-(sulfinoamino)propyl]-5-(2,4-dimethoxyphenyl)-4-hydroxyfuran is sourced from PubChem (CID 90081373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).