[5-chloro-3-[(5-chloro-2-hydroxy-3-sulfinatooxyphenyl)methyl]-2-hydroxyphenyl] sulfite

C13H8Cl2O8S2-2 — CID 57153135

IUPAC[5-chloro-3-[(5-chloro-2-hydroxy-3-sulfinatooxyphenyl)methyl]-2-hydroxyphenyl] sulfite
SMILESO=S([O-])Oc1cc(Cl)cc(Cc2cc(Cl)cc(OS(=O)[O-])c2O)c1O
InChIInChI=1S/C13H10Cl2O8S2/c14-8-2-6(12(16)10(4-8)22-24(18)19)1-7-3-9(15)5-11(13(7)17)23-25(20)21/h2-5,16-17H,1H2,(H,18,19)(H,20,21)/p-2
InChIKeyNIJRZLHQRDSTMM-UHFFFAOYSA-L
MW427.24 g/mol
LogP2.34
Rot. Bonds6

About [5-chloro-3-[(5-chloro-2-hydroxy-3-sulfinatooxyphenyl)methyl]-2-hydroxyphenyl] sulfite

[5-chloro-3-[(5-chloro-2-hydroxy-3-sulfinatooxyphenyl)methyl]-2-hydroxyphenyl] sulfite (PubChem CID 57153135) has the molecular formula C13H8Cl2O8S2-2 and a molecular weight of 427.24 g/mol. Its IUPAC name is [5-chloro-3-[(5-chloro-2-hydroxy-3-sulfinatooxyphenyl)methyl]-2-hydroxyphenyl] sulfite.

Molecular Properties

Compound Name[5-chloro-3-[(5-chloro-2-hydroxy-3-sulfinatooxyphenyl)methyl]-2-hydroxyphenyl] sulfite
PubChem CID57153135
Molecular FormulaC13H8Cl2O8S2-2
Molecular Weight427.24 g/mol
Exact Mass425.90
IUPAC Name[5-chloro-3-[(5-chloro-2-hydroxy-3-sulfinatooxyphenyl)methyl]-2-hydroxyphenyl] sulfite
SMILESO=S([O-])Oc1cc(Cl)cc(Cc2cc(Cl)cc(OS(=O)[O-])c2O)c1O
InChIInChI=1S/C13H10Cl2O8S2/c14-8-2-6(12(16)10(4-8)22-24(18)19)1-7-3-9(15)5-11(13(7)17)23-25(20)21/h2-5,16-17H,1H2,(H,18,19)(H,20,21)/p-2
InChIKeyNIJRZLHQRDSTMM-UHFFFAOYSA-L
XLogP2.34
TPSA139.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.24
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-2-[[5-chloro-3-[[5-chloro-3-(chloromethyl)-2-hydroxyphenyl]methyl]-2-hydroxyphenyl]methyl]-6-ethylphenol
CID 131971930
4-chloro-2-[(2-ethylsulfinylethylamino)methyl]-6-methoxyphenol
CID 104646346
2,6-bis[(3-bromo-5-chloro-2-hydroxyphenyl)methyl]-4-nitrophenol
CID 13064203
4-chloro-2-[[5-chloro-3-[(5-chloro-2-hydroxyphenyl)methyl]-2-hydroxyphenyl]methyl]-6-[(5-chloro-2-hydroxyphenyl)methyl]phenol
CID 12772656
2-bromo-6-[[3-[(3-bromo-5-fluoro-2-hydroxyphenyl)methyl]-5-chloro-2-hydroxyphenyl]methyl]-4-fluorophenol
CID 13064199
4-chloro-2-[(5-chloro-2-hydroxy-3-iodophenyl)methyl]-6-nitrophenol
CID 12800489
3-(5-chloro-2-hydroxy-3-methoxyphenyl)-2-methylpropanoic acid
CID 83899882
2-[carboxymethyl-[(5-chloro-2-hydroxy-3-methoxyphenyl)methyl]amino]acetic acid
CID 104667211
4-chloro-2-[(5-chloro-2-hydroxyphenyl)methyl]-6-nitrophenol
CID 12800487
4-chloro-2-methoxy-6-[(4-methylsulfinylbutan-2-ylamino)methyl]phenol
CID 104646487
4-chloro-2-[(5-chloro-2-hydroxy-3-nitrophenyl)methyl]-6-nitrosophenol
CID 131976588
3-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]-N-methylpropanamide
CID 104646206

Frequently Asked Questions

What is the IUPAC name of [5-chloro-3-[(5-chloro-2-hydroxy-3-sulfinatooxyphenyl)methyl]-2-hydroxyphenyl] sulfite?
The IUPAC name of [5-chloro-3-[(5-chloro-2-hydroxy-3-sulfinatooxyphenyl)methyl]-2-hydroxyphenyl] sulfite (CID 57153135) is [5-chloro-3-[(5-chloro-2-hydroxy-3-sulfinatooxyphenyl)methyl]-2-hydroxyphenyl] sulfite.
What is the SMILES notation for [5-chloro-3-[(5-chloro-2-hydroxy-3-sulfinatooxyphenyl)methyl]-2-hydroxyphenyl] sulfite?
The canonical SMILES for [5-chloro-3-[(5-chloro-2-hydroxy-3-sulfinatooxyphenyl)methyl]-2-hydroxyphenyl] sulfite is O=S([O-])Oc1cc(Cl)cc(Cc2cc(Cl)cc(OS(=O)[O-])c2O)c1O.
What is the InChIKey of [5-chloro-3-[(5-chloro-2-hydroxy-3-sulfinatooxyphenyl)methyl]-2-hydroxyphenyl] sulfite?
The InChIKey is NIJRZLHQRDSTMM-UHFFFAOYSA-L. The full InChI is InChI=1S/C13H10Cl2O8S2/c14-8-2-6(12(16)10(4-8)22-24(18)19)1-7-3-9(15)5-11(13(7)17)23-25(20)21/h2-5,16-17H,1H2,(H,18,19)(H,20,21)/p-2.
What are the key properties of [5-chloro-3-[(5-chloro-2-hydroxy-3-sulfinatooxyphenyl)methyl]-2-hydroxyphenyl] sulfite?
[5-chloro-3-[(5-chloro-2-hydroxy-3-sulfinatooxyphenyl)methyl]-2-hydroxyphenyl] sulfite has a molecular weight of 427.24 g/mol, XLogP of 2.34, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-3-[(5-chloro-2-hydroxy-3-sulfinatooxyphenyl)methyl]-2-hydroxyphenyl] sulfite is sourced from PubChem (CID 57153135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).