2-[1-bromo-3-(sulfinatoamino)propyl]-5-(3,4-dichlorophenyl)-4-hydroxy-3-trimethylsilyloxyfuran

C16H19BrCl2NO5SSi- — CID 90080598

IUPAC2-[1-bromo-3-(sulfinatoamino)propyl]-5-(3,4-dichlorophenyl)-4-hydroxy-3-trimethylsilyloxyfuran
SMILESC[Si](C)(C)Oc1c(C(Br)CCNS(=O)[O-])oc(-c2ccc(Cl)c(Cl)c2)c1O
InChIInChI=1S/C16H20BrCl2NO5SSi/c1-27(2,3)25-16-13(21)14(9-4-5-11(18)12(19)8-9)24-15(16)10(17)6-7-20-26(22)23/h4-5,8,10,20-21H,6-7H2,1-3H3,(H,22,23)/p-1
InChIKeyDUPZPZQQKKVLAC-UHFFFAOYSA-M
MW516.29 g/mol
LogP5.38
Rot. Bonds8

About 2-[1-bromo-3-(sulfinatoamino)propyl]-5-(3,4-dichlorophenyl)-4-hydroxy-3-trimethylsilyloxyfuran

2-[1-bromo-3-(sulfinatoamino)propyl]-5-(3,4-dichlorophenyl)-4-hydroxy-3-trimethylsilyloxyfuran (PubChem CID 90080598) has the molecular formula C16H19BrCl2NO5SSi- and a molecular weight of 516.29 g/mol. Its IUPAC name is 2-[1-bromo-3-(sulfinatoamino)propyl]-5-(3,4-dichlorophenyl)-4-hydroxy-3-trimethylsilyloxyfuran.

Molecular Properties

Compound Name2-[1-bromo-3-(sulfinatoamino)propyl]-5-(3,4-dichlorophenyl)-4-hydroxy-3-trimethylsilyloxyfuran
PubChem CID90080598
Molecular FormulaC16H19BrCl2NO5SSi-
Molecular Weight516.29 g/mol
Exact Mass513.93
IUPAC Name2-[1-bromo-3-(sulfinatoamino)propyl]-5-(3,4-dichlorophenyl)-4-hydroxy-3-trimethylsilyloxyfuran
SMILESC[Si](C)(C)Oc1c(C(Br)CCNS(=O)[O-])oc(-c2ccc(Cl)c(Cl)c2)c1O
InChIInChI=1S/C16H20BrCl2NO5SSi/c1-27(2,3)25-16-13(21)14(9-4-5-11(18)12(19)8-9)24-15(16)10(17)6-7-20-26(22)23/h4-5,8,10,20-21H,6-7H2,1-3H3,(H,22,23)/p-1
InChIKeyDUPZPZQQKKVLAC-UHFFFAOYSA-M
XLogP5.38
TPSA94.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.29
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[1-bromo-3-(sulfinatoamino)propyl]-5-(2,3-dichlorophenyl)-4-hydroxy-3-trimethylsilyloxyfuran
CID 90080769
3-acetyloxy-2-[1-bromo-3-(sulfinoamino)propyl]-5-(4-chlorophenyl)-4-hydroxyfuran
CID 90081630
3-acetyloxy-2-[1-bromo-3-(sulfinoamino)propyl]-5-(2,5-dichlorophenyl)-4-hydroxyfuran
CID 90081149
3-bromo-N-[5-(2,4-dichlorophenyl)-4-hydroxy-3-trimethylsilyloxyfuran-2-yl]propane-1-sulfonamide
CID 90080857
4-(3,4-dichlorophenyl)-2,3,5,6-tetrafluorophenol
CID 134623128
4-(3,4-dichlorophenyl)phenol
CID 6452909
4-bromo-N-[5-(5-chloro-2-fluorophenyl)-4-hydroxy-3-trimethylsilyloxyfuran-2-yl]butanamide
CID 90081408
2-bromo-2-(3,4-dichlorophenyl)acetate
CID 18951153
dimethyl 2-(3,4-dichlorophenyl)-1,3-oxazole-4,5-dicarboxylate
CID 102953675
N-(2-aminoethyl)-5-(3,4-dichlorophenyl)-1,3-oxazole-4-carboxamide;hydrochloride
CID 19768719
5-(3,4-dichlorophenyl)-2-methylphenol
CID 53219084
methyl 5-(3,4-dichlorophenyl)-3-nitro-1,2-oxazole-4-carboxylate
CID 122207400

Frequently Asked Questions

What is the IUPAC name of 2-[1-bromo-3-(sulfinatoamino)propyl]-5-(3,4-dichlorophenyl)-4-hydroxy-3-trimethylsilyloxyfuran?
The IUPAC name of 2-[1-bromo-3-(sulfinatoamino)propyl]-5-(3,4-dichlorophenyl)-4-hydroxy-3-trimethylsilyloxyfuran (CID 90080598) is 2-[1-bromo-3-(sulfinatoamino)propyl]-5-(3,4-dichlorophenyl)-4-hydroxy-3-trimethylsilyloxyfuran.
What is the SMILES notation for 2-[1-bromo-3-(sulfinatoamino)propyl]-5-(3,4-dichlorophenyl)-4-hydroxy-3-trimethylsilyloxyfuran?
The canonical SMILES for 2-[1-bromo-3-(sulfinatoamino)propyl]-5-(3,4-dichlorophenyl)-4-hydroxy-3-trimethylsilyloxyfuran is C[Si](C)(C)Oc1c(C(Br)CCNS(=O)[O-])oc(-c2ccc(Cl)c(Cl)c2)c1O.
What is the InChIKey of 2-[1-bromo-3-(sulfinatoamino)propyl]-5-(3,4-dichlorophenyl)-4-hydroxy-3-trimethylsilyloxyfuran?
The InChIKey is DUPZPZQQKKVLAC-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H20BrCl2NO5SSi/c1-27(2,3)25-16-13(21)14(9-4-5-11(18)12(19)8-9)24-15(16)10(17)6-7-20-26(22)23/h4-5,8,10,20-21H,6-7H2,1-3H3,(H,22,23)/p-1.
What are the key properties of 2-[1-bromo-3-(sulfinatoamino)propyl]-5-(3,4-dichlorophenyl)-4-hydroxy-3-trimethylsilyloxyfuran?
2-[1-bromo-3-(sulfinatoamino)propyl]-5-(3,4-dichlorophenyl)-4-hydroxy-3-trimethylsilyloxyfuran has a molecular weight of 516.29 g/mol, XLogP of 5.38, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-bromo-3-(sulfinatoamino)propyl]-5-(3,4-dichlorophenyl)-4-hydroxy-3-trimethylsilyloxyfuran is sourced from PubChem (CID 90080598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).