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

C15H15BrClNO6S — CID 90081630

IUPAC3-acetyloxy-2-[1-bromo-3-(sulfinoamino)propyl]-5-(4-chlorophenyl)-4-hydroxyfuran
SMILESCC(=O)Oc1c(C(Br)CCNS(=O)O)oc(-c2ccc(Cl)cc2)c1O
InChIInChI=1S/C15H15BrClNO6S/c1-8(19)23-15-12(20)13(9-2-4-10(17)5-3-9)24-14(15)11(16)6-7-18-25(21)22/h2-5,11,18,20H,6-7H2,1H3,(H,21,22)
InChIKeyJGPJRDXZMIKONB-UHFFFAOYSA-N
MW452.71 g/mol
LogP3.78
Rot. Bonds7

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

3-acetyloxy-2-[1-bromo-3-(sulfinoamino)propyl]-5-(4-chlorophenyl)-4-hydroxyfuran (PubChem CID 90081630) has the molecular formula C15H15BrClNO6S and a molecular weight of 452.71 g/mol. Its IUPAC name is 3-acetyloxy-2-[1-bromo-3-(sulfinoamino)propyl]-5-(4-chlorophenyl)-4-hydroxyfuran.

Molecular Properties

Compound Name3-acetyloxy-2-[1-bromo-3-(sulfinoamino)propyl]-5-(4-chlorophenyl)-4-hydroxyfuran
PubChem CID90081630
Molecular FormulaC15H15BrClNO6S
Molecular Weight452.71 g/mol
Exact Mass450.95
IUPAC Name3-acetyloxy-2-[1-bromo-3-(sulfinoamino)propyl]-5-(4-chlorophenyl)-4-hydroxyfuran
SMILESCC(=O)Oc1c(C(Br)CCNS(=O)O)oc(-c2ccc(Cl)cc2)c1O
InChIInChI=1S/C15H15BrClNO6S/c1-8(19)23-15-12(20)13(9-2-4-10(17)5-3-9)24-14(15)11(16)6-7-18-25(21)22/h2-5,11,18,20H,6-7H2,1H3,(H,21,22)
InChIKeyJGPJRDXZMIKONB-UHFFFAOYSA-N
XLogP3.78
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.71
LogP ≤ 53.78
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-(2,5-dichlorophenyl)-4-hydroxyfuran
CID 90081149
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-(2,4-dimethoxyphenyl)-4-hydroxyfuran
CID 90081373
2-[1-bromo-3-(sulfinatoamino)propyl]-5-(3,4-dichlorophenyl)-4-hydroxy-3-trimethylsilyloxyfuran
CID 90080598
[2-benzamido-5-(4-chlorophenyl)-4-hydroxyfuran-3-yl] acetate
CID 90082257
2-[1-bromo-3-(sulfinatoamino)propyl]-5-(2,3-dichlorophenyl)-4-hydroxy-3-trimethylsilyloxyfuran
CID 90080769
[2-benzamido-5-(3-chloro-4-fluorophenyl)-4-hydroxyfuran-3-yl] acetate
CID 90082181
[5-(3,5-dichlorophenyl)-4-hydroxy-2-(methanesulfonamido)furan-3-yl] acetate
CID 90080921
bicyclo[2.2.0]hexa-1,3,5-triene;(7-chloro-4-hydroxy-2,3-dimethoxynaphthalen-1-yl) acetate
CID 23038234
(7-chloro-4-hydroxy-3-methoxynaphthalen-1-yl) acetate
CID 19872773
[5-(3-chlorophenyl)-2-[ethylsulfonyl(methyl)amino]-4-hydroxyfuran-3-yl] acetate
CID 90082153
[2-acetamido-5-(2-chlorophenyl)-4-hydroxyfuran-3-yl] acetate
CID 90082086

Frequently Asked Questions

What is the IUPAC name of 3-acetyloxy-2-[1-bromo-3-(sulfinoamino)propyl]-5-(4-chlorophenyl)-4-hydroxyfuran?
The IUPAC name of 3-acetyloxy-2-[1-bromo-3-(sulfinoamino)propyl]-5-(4-chlorophenyl)-4-hydroxyfuran (CID 90081630) is 3-acetyloxy-2-[1-bromo-3-(sulfinoamino)propyl]-5-(4-chlorophenyl)-4-hydroxyfuran.
What is the SMILES notation for 3-acetyloxy-2-[1-bromo-3-(sulfinoamino)propyl]-5-(4-chlorophenyl)-4-hydroxyfuran?
The canonical SMILES for 3-acetyloxy-2-[1-bromo-3-(sulfinoamino)propyl]-5-(4-chlorophenyl)-4-hydroxyfuran is CC(=O)Oc1c(C(Br)CCNS(=O)O)oc(-c2ccc(Cl)cc2)c1O.
What is the InChIKey of 3-acetyloxy-2-[1-bromo-3-(sulfinoamino)propyl]-5-(4-chlorophenyl)-4-hydroxyfuran?
The InChIKey is JGPJRDXZMIKONB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrClNO6S/c1-8(19)23-15-12(20)13(9-2-4-10(17)5-3-9)24-14(15)11(16)6-7-18-25(21)22/h2-5,11,18,20H,6-7H2,1H3,(H,21,22).
What are the key properties of 3-acetyloxy-2-[1-bromo-3-(sulfinoamino)propyl]-5-(4-chlorophenyl)-4-hydroxyfuran?
3-acetyloxy-2-[1-bromo-3-(sulfinoamino)propyl]-5-(4-chlorophenyl)-4-hydroxyfuran has a molecular weight of 452.71 g/mol, XLogP of 3.78, 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-(4-chlorophenyl)-4-hydroxyfuran is sourced from PubChem (CID 90081630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).