1-chloro-2-hydroxy-4,5-dimethoxy-3-[(2-methoxy-4-methylphenoxy)sulfinylamino]benzene

C16H18ClNO6S — CID 20665642

IUPAC1-chloro-2-hydroxy-4,5-dimethoxy-3-[(2-methoxy-4-methylphenoxy)sulfinylamino]benzene
SMILESCOc1cc(C)ccc1OS(=O)Nc1c(O)c(Cl)cc(OC)c1OC
InChIInChI=1S/C16H18ClNO6S/c1-9-5-6-11(12(7-9)21-2)24-25(20)18-14-15(19)10(17)8-13(22-3)16(14)23-4/h5-8,18-19H,1-4H3
InChIKeyKZDKMTKLMUBRHQ-UHFFFAOYSA-N
MW387.84 g/mol
LogP3.45
Rot. Bonds7

About 1-chloro-2-hydroxy-4,5-dimethoxy-3-[(2-methoxy-4-methylphenoxy)sulfinylamino]benzene

1-chloro-2-hydroxy-4,5-dimethoxy-3-[(2-methoxy-4-methylphenoxy)sulfinylamino]benzene (PubChem CID 20665642) has the molecular formula C16H18ClNO6S and a molecular weight of 387.84 g/mol. Its IUPAC name is 1-chloro-2-hydroxy-4,5-dimethoxy-3-[(2-methoxy-4-methylphenoxy)sulfinylamino]benzene.

Molecular Properties

Compound Name1-chloro-2-hydroxy-4,5-dimethoxy-3-[(2-methoxy-4-methylphenoxy)sulfinylamino]benzene
PubChem CID20665642
Molecular FormulaC16H18ClNO6S
Molecular Weight387.84 g/mol
Exact Mass387.05
IUPAC Name1-chloro-2-hydroxy-4,5-dimethoxy-3-[(2-methoxy-4-methylphenoxy)sulfinylamino]benzene
SMILESCOc1cc(C)ccc1OS(=O)Nc1c(O)c(Cl)cc(OC)c1OC
InChIInChI=1S/C16H18ClNO6S/c1-9-5-6-11(12(7-9)21-2)24-25(20)18-14-15(19)10(17)8-13(22-3)16(14)23-4/h5-8,18-19H,1-4H3
InChIKeyKZDKMTKLMUBRHQ-UHFFFAOYSA-N
XLogP3.45
TPSA86.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.84
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-2,3,4-trimethoxyphenol
CID 13442752
(2-chloro-5-methylphenyl) hydrogen sulfite
CID 174462523
1-chloro-2-methoxy-4-methylbenzene;2-chloro-5-methylphenol
CID 68820017
6-chloro-2-(isocyanatomethyl)-3,4-dimethoxyphenol
CID 117361033
(2-chloro-5-methylphenyl) 2-(3,4,5-trimethoxyphenyl)acetate
CID 7921059
1-(3,5-dichloro-4-hydroxyphenyl)sulfinamoyloxynaphthalene
CID 18684374
(3-chloro-2,4-dimethoxyphenyl)-(2-chloro-4-methylphenyl)methanone
CID 106860870
O-(2-methoxy-4-methylphenyl)hydroxylamine
CID 56611281
3-chloro-4,5-dimethoxy-N'-(4-methylbenzoyl)benzohydrazide
CID 9475893
2,6-bis(2-methoxy-5-methylphenyl)phenol
CID 71343652
1-chloro-2-[3-(2-methoxy-4-methylphenoxy)propoxy]-4-methylbenzene
CID 2899624
2-(2-methoxy-4-methylphenoxy)-2-methylpropanoyl chloride
CID 82117779

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-hydroxy-4,5-dimethoxy-3-[(2-methoxy-4-methylphenoxy)sulfinylamino]benzene?
The IUPAC name of 1-chloro-2-hydroxy-4,5-dimethoxy-3-[(2-methoxy-4-methylphenoxy)sulfinylamino]benzene (CID 20665642) is 1-chloro-2-hydroxy-4,5-dimethoxy-3-[(2-methoxy-4-methylphenoxy)sulfinylamino]benzene.
What is the SMILES notation for 1-chloro-2-hydroxy-4,5-dimethoxy-3-[(2-methoxy-4-methylphenoxy)sulfinylamino]benzene?
The canonical SMILES for 1-chloro-2-hydroxy-4,5-dimethoxy-3-[(2-methoxy-4-methylphenoxy)sulfinylamino]benzene is COc1cc(C)ccc1OS(=O)Nc1c(O)c(Cl)cc(OC)c1OC.
What is the InChIKey of 1-chloro-2-hydroxy-4,5-dimethoxy-3-[(2-methoxy-4-methylphenoxy)sulfinylamino]benzene?
The InChIKey is KZDKMTKLMUBRHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO6S/c1-9-5-6-11(12(7-9)21-2)24-25(20)18-14-15(19)10(17)8-13(22-3)16(14)23-4/h5-8,18-19H,1-4H3.
What are the key properties of 1-chloro-2-hydroxy-4,5-dimethoxy-3-[(2-methoxy-4-methylphenoxy)sulfinylamino]benzene?
1-chloro-2-hydroxy-4,5-dimethoxy-3-[(2-methoxy-4-methylphenoxy)sulfinylamino]benzene has a molecular weight of 387.84 g/mol, XLogP of 3.45, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-hydroxy-4,5-dimethoxy-3-[(2-methoxy-4-methylphenoxy)sulfinylamino]benzene is sourced from PubChem (CID 20665642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).