3-acetyloxy-2-[1-bromo-3-(sulfinatoamino)propyl]-4-hydroxy-5-(4-methoxyphenyl)furan

C16H17BrNO7S- — CID 90082267

IUPAC3-acetyloxy-2-[1-bromo-3-(sulfinatoamino)propyl]-4-hydroxy-5-(4-methoxyphenyl)furan
SMILESCOc1ccc(-c2oc(C(Br)CCNS(=O)[O-])c(OC(C)=O)c2O)cc1
InChIInChI=1S/C16H18BrNO7S/c1-9(19)24-16-13(20)14(10-3-5-11(23-2)6-4-10)25-15(16)12(17)7-8-18-26(21)22/h3-6,12,18,20H,7-8H2,1-2H3,(H,21,22)/p-1
InChIKeyMXDGRURJWVBUGX-UHFFFAOYSA-M
MW447.28 g/mol
LogP2.80
Rot. Bonds8

About 3-acetyloxy-2-[1-bromo-3-(sulfinatoamino)propyl]-4-hydroxy-5-(4-methoxyphenyl)furan

3-acetyloxy-2-[1-bromo-3-(sulfinatoamino)propyl]-4-hydroxy-5-(4-methoxyphenyl)furan (PubChem CID 90082267) has the molecular formula C16H17BrNO7S- and a molecular weight of 447.28 g/mol. Its IUPAC name is 3-acetyloxy-2-[1-bromo-3-(sulfinatoamino)propyl]-4-hydroxy-5-(4-methoxyphenyl)furan.

Molecular Properties

Compound Name3-acetyloxy-2-[1-bromo-3-(sulfinatoamino)propyl]-4-hydroxy-5-(4-methoxyphenyl)furan
PubChem CID90082267
Molecular FormulaC16H17BrNO7S-
Molecular Weight447.28 g/mol
Exact Mass445.99
IUPAC Name3-acetyloxy-2-[1-bromo-3-(sulfinatoamino)propyl]-4-hydroxy-5-(4-methoxyphenyl)furan
SMILESCOc1ccc(-c2oc(C(Br)CCNS(=O)[O-])c(OC(C)=O)c2O)cc1
InChIInChI=1S/C16H18BrNO7S/c1-9(19)24-16-13(20)14(10-3-5-11(23-2)6-4-10)25-15(16)12(17)7-8-18-26(21)22/h3-6,12,18,20H,7-8H2,1-2H3,(H,21,22)/p-1
InChIKeyMXDGRURJWVBUGX-UHFFFAOYSA-M
XLogP2.80
TPSA121.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.28
LogP ≤ 52.80
H-Bond Donors ≤ 52
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-(4-chlorophenyl)-4-hydroxyfuran
CID 90081630
3-acetyloxy-2-[1-bromo-3-(sulfinoamino)propyl]-5-(2,4-dimethoxyphenyl)-4-hydroxyfuran
CID 90081373
2-[1-bromo-3-(sulfinatoamino)propyl]-5-(3,4-dichlorophenyl)-4-hydroxy-3-trimethylsilyloxyfuran
CID 90080598
3-acetyloxy-2-[1-bromo-3-(sulfinoamino)propyl]-5-(2,5-dichlorophenyl)-4-hydroxyfuran
CID 90081149
3-acetyloxy-2-[1-bromo-3-(sulfinoamino)propyl]-5-(2,4-dichlorophenyl)-4-hydroxyfuran
CID 90081378
2-[1-bromo-3-(sulfinatoamino)propyl]-5-(2,3-dichlorophenyl)-4-hydroxy-3-trimethylsilyloxyfuran
CID 90080769
[2-(2,5-dioxopyrrolidin-1-yl)-4-hydroxy-5-(4-methoxyphenyl)furan-3-yl] acetate
CID 90081245
N-[3,4-dihydroxy-5-(4-methoxyphenyl)furan-2-yl]acetamide
CID 90081194
[6-acetyloxy-3,7,8-trimethoxy-2-(4-methoxyphenyl)-4-oxochromen-5-yl] acetate
CID 10742532
[6-acetyloxy-5,7,8-trimethoxy-2-(4-methoxyphenyl)-4-oxochromen-3-yl] acetate
CID 10623735
[4-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl] acetate
CID 144750250
[5-hydroxy-2-(4-methoxyphenyl)phenyl] acetate
CID 164597980

Frequently Asked Questions

What is the IUPAC name of 3-acetyloxy-2-[1-bromo-3-(sulfinatoamino)propyl]-4-hydroxy-5-(4-methoxyphenyl)furan?
The IUPAC name of 3-acetyloxy-2-[1-bromo-3-(sulfinatoamino)propyl]-4-hydroxy-5-(4-methoxyphenyl)furan (CID 90082267) is 3-acetyloxy-2-[1-bromo-3-(sulfinatoamino)propyl]-4-hydroxy-5-(4-methoxyphenyl)furan.
What is the SMILES notation for 3-acetyloxy-2-[1-bromo-3-(sulfinatoamino)propyl]-4-hydroxy-5-(4-methoxyphenyl)furan?
The canonical SMILES for 3-acetyloxy-2-[1-bromo-3-(sulfinatoamino)propyl]-4-hydroxy-5-(4-methoxyphenyl)furan is COc1ccc(-c2oc(C(Br)CCNS(=O)[O-])c(OC(C)=O)c2O)cc1.
What is the InChIKey of 3-acetyloxy-2-[1-bromo-3-(sulfinatoamino)propyl]-4-hydroxy-5-(4-methoxyphenyl)furan?
The InChIKey is MXDGRURJWVBUGX-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H18BrNO7S/c1-9(19)24-16-13(20)14(10-3-5-11(23-2)6-4-10)25-15(16)12(17)7-8-18-26(21)22/h3-6,12,18,20H,7-8H2,1-2H3,(H,21,22)/p-1.
What are the key properties of 3-acetyloxy-2-[1-bromo-3-(sulfinatoamino)propyl]-4-hydroxy-5-(4-methoxyphenyl)furan?
3-acetyloxy-2-[1-bromo-3-(sulfinatoamino)propyl]-4-hydroxy-5-(4-methoxyphenyl)furan has a molecular weight of 447.28 g/mol, XLogP of 2.80, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyloxy-2-[1-bromo-3-(sulfinatoamino)propyl]-4-hydroxy-5-(4-methoxyphenyl)furan is sourced from PubChem (CID 90082267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).