1-[4-(methoxysulfinylamino)phenoxy]naphthalene;methyl 4-naphthalen-1-yloxybenzenesulfinate;1-[4-(methylperoxysulfinylamino)phenoxy]naphthalene;(4-naphthalen-1-yloxyphenyl)sulfinamoyl hypochlorite

C67H56ClN3O13S4 — CID 90846178

IUPAC1-[4-(methoxysulfinylamino)phenoxy]naphthalene;methyl 4-naphthalen-1-yloxybenzenesulfinate;1-[4-(methylperoxysulfinylamino)phenoxy]naphthalene;(4-naphthalen-1-yloxyphenyl)sulfinamoyl hypochlorite
SMILESCOOS(=O)Nc1ccc(Oc2cccc3ccccc23)cc1.COS(=O)Nc1ccc(Oc2cccc3ccccc23)cc1.COS(=O)c1ccc(Oc2cccc3ccccc23)cc1.O=S(Nc1ccc(Oc2cccc3ccccc23)cc1)OCl
InChIInChI=1S/C17H15NO4S.C17H15NO3S.C17H14O3S.C16H12ClNO3S/c1-20-22-23(19)18-14-9-11-15(12-10-14)21-17-8-4-6-13-5-2-3-7-16(13)17;1-20-22(19)18-14-9-11-15(12-10-14)21-17-8-4-6-13-5-2-3-7-16(13)17;1-19-21(18)15-11-9-14(10-12-15)20-17-8-4-6-13-5-2-3-7-16(13)17;17-21-22(19)18-13-8-10-14(11-9-13)20-16-7-3-5-12-4-1-2-6-15(12)16/h2-12,18H,1H3;2-12,18H,1H3;2-12H,1H3;1-11,18H
InChIKeyDMKUQMMIJDOLDM-UHFFFAOYSA-N
MW1274.91 g/mol
LogP17.56
Rot. Bonds20

About 1-[4-(methoxysulfinylamino)phenoxy]naphthalene;methyl 4-naphthalen-1-yloxybenzenesulfinate;1-[4-(methylperoxysulfinylamino)phenoxy]naphthalene;(4-naphthalen-1-yloxyphenyl)sulfinamoyl hypochlorite

1-[4-(methoxysulfinylamino)phenoxy]naphthalene;methyl 4-naphthalen-1-yloxybenzenesulfinate;1-[4-(methylperoxysulfinylamino)phenoxy]naphthalene;(4-naphthalen-1-yloxyphenyl)sulfinamoyl hypochlorite (PubChem CID 90846178) has the molecular formula C67H56ClN3O13S4 and a molecular weight of 1274.91 g/mol. Its IUPAC name is 1-[4-(methoxysulfinylamino)phenoxy]naphthalene;methyl 4-naphthalen-1-yloxybenzenesulfinate;1-[4-(methylperoxysulfinylamino)phenoxy]naphthalene;(4-naphthalen-1-yloxyphenyl)sulfinamoyl hypochlorite.

Molecular Properties

Compound Name1-[4-(methoxysulfinylamino)phenoxy]naphthalene;methyl 4-naphthalen-1-yloxybenzenesulfinate;1-[4-(methylperoxysulfinylamino)phenoxy]naphthalene;(4-naphthalen-1-yloxyphenyl)sulfinamoyl hypochlorite
PubChem CID90846178
Molecular FormulaC67H56ClN3O13S4
Molecular Weight1274.91 g/mol
Exact Mass1273.24
IUPAC Name1-[4-(methoxysulfinylamino)phenoxy]naphthalene;methyl 4-naphthalen-1-yloxybenzenesulfinate;1-[4-(methylperoxysulfinylamino)phenoxy]naphthalene;(4-naphthalen-1-yloxyphenyl)sulfinamoyl hypochlorite
SMILESCOOS(=O)Nc1ccc(Oc2cccc3ccccc23)cc1.COS(=O)Nc1ccc(Oc2cccc3ccccc23)cc1.COS(=O)c1ccc(Oc2cccc3ccccc23)cc1.O=S(Nc1ccc(Oc2cccc3ccccc23)cc1)OCl
InChIInChI=1S/C17H15NO4S.C17H15NO3S.C17H14O3S.C16H12ClNO3S/c1-20-22-23(19)18-14-9-11-15(12-10-14)21-17-8-4-6-13-5-2-3-7-16(13)17;1-20-22(19)18-14-9-11-15(12-10-14)21-17-8-4-6-13-5-2-3-7-16(13)17;1-19-21(18)15-11-9-14(10-12-15)20-17-8-4-6-13-5-2-3-7-16(13)17;17-21-22(19)18-13-8-10-14(11-9-13)20-16-7-3-5-12-4-1-2-6-15(12)16/h2-12,18H,1H3;2-12,18H,1H3;2-12H,1H3;1-11,18H
InChIKeyDMKUQMMIJDOLDM-UHFFFAOYSA-N
XLogP17.56
TPSA187.44 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds20
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001274.91
LogP ≤ 517.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_OC_no_alk_B(4)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

1-[4-(methylperoxysulfinylamino)phenoxy]naphthalene
CID 59897977
4-naphthalen-1-yloxy-N-(propylsulfamoyl)aniline
CID 59962132
2,6-dichloro-N-[(4-naphthalen-1-yloxyphenyl)carbamoyl]benzamide
CID 23455386
4-naphthalen-1-yloxybenzaldehyde
CID 19069208
2-[(4-naphthalen-1-yloxyphenyl)carbamoyl]benzoic acid
CID 1216754
N-[4-[(4-naphthalen-1-yloxyphenyl)sulfamoyl]phenyl]acetamide
CID 58834881
4-cyano-N-(4-naphthalen-1-yloxyphenyl)benzamide
CID 58834878
1-[4-(butoxysulfinylamino)-2-[(dimethylamino)methyl]phenoxy]naphthalene
CID 59897910
1-[4-(hydroxymethyl)-3-(sulfinoamino)phenoxy]naphthalene
CID 59962160
4-naphthalen-1-yloxybenzoyl fluoride
CID 54185707
1-(2-ethylphenoxy)naphthalene
CID 154158015
methyl (R)-benzenesulfinate
CID 11735002

Frequently Asked Questions

What is the IUPAC name of 1-[4-(methoxysulfinylamino)phenoxy]naphthalene;methyl 4-naphthalen-1-yloxybenzenesulfinate;1-[4-(methylperoxysulfinylamino)phenoxy]naphthalene;(4-naphthalen-1-yloxyphenyl)sulfinamoyl hypochlorite?
The IUPAC name of 1-[4-(methoxysulfinylamino)phenoxy]naphthalene;methyl 4-naphthalen-1-yloxybenzenesulfinate;1-[4-(methylperoxysulfinylamino)phenoxy]naphthalene;(4-naphthalen-1-yloxyphenyl)sulfinamoyl hypochlorite (CID 90846178) is 1-[4-(methoxysulfinylamino)phenoxy]naphthalene;methyl 4-naphthalen-1-yloxybenzenesulfinate;1-[4-(methylperoxysulfinylamino)phenoxy]naphthalene;(4-naphthalen-1-yloxyphenyl)sulfinamoyl hypochlorite.
What is the SMILES notation for 1-[4-(methoxysulfinylamino)phenoxy]naphthalene;methyl 4-naphthalen-1-yloxybenzenesulfinate;1-[4-(methylperoxysulfinylamino)phenoxy]naphthalene;(4-naphthalen-1-yloxyphenyl)sulfinamoyl hypochlorite?
The canonical SMILES for 1-[4-(methoxysulfinylamino)phenoxy]naphthalene;methyl 4-naphthalen-1-yloxybenzenesulfinate;1-[4-(methylperoxysulfinylamino)phenoxy]naphthalene;(4-naphthalen-1-yloxyphenyl)sulfinamoyl hypochlorite is COOS(=O)Nc1ccc(Oc2cccc3ccccc23)cc1.COS(=O)Nc1ccc(Oc2cccc3ccccc23)cc1.COS(=O)c1ccc(Oc2cccc3ccccc23)cc1.O=S(Nc1ccc(Oc2cccc3ccccc23)cc1)OCl.
What is the InChIKey of 1-[4-(methoxysulfinylamino)phenoxy]naphthalene;methyl 4-naphthalen-1-yloxybenzenesulfinate;1-[4-(methylperoxysulfinylamino)phenoxy]naphthalene;(4-naphthalen-1-yloxyphenyl)sulfinamoyl hypochlorite?
The InChIKey is DMKUQMMIJDOLDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO4S.C17H15NO3S.C17H14O3S.C16H12ClNO3S/c1-20-22-23(19)18-14-9-11-15(12-10-14)21-17-8-4-6-13-5-2-3-7-16(13)17;1-20-22(19)18-14-9-11-15(12-10-14)21-17-8-4-6-13-5-2-3-7-16(13)17;1-19-21(18)15-11-9-14(10-12-15)20-17-8-4-6-13-5-2-3-7-16(13)17;17-21-22(19)18-13-8-10-14(11-9-13)20-16-7-3-5-12-4-1-2-6-15(12)16/h2-12,18H,1H3;2-12,18H,1H3;2-12H,1H3;1-11,18H.
What are the key properties of 1-[4-(methoxysulfinylamino)phenoxy]naphthalene;methyl 4-naphthalen-1-yloxybenzenesulfinate;1-[4-(methylperoxysulfinylamino)phenoxy]naphthalene;(4-naphthalen-1-yloxyphenyl)sulfinamoyl hypochlorite?
1-[4-(methoxysulfinylamino)phenoxy]naphthalene;methyl 4-naphthalen-1-yloxybenzenesulfinate;1-[4-(methylperoxysulfinylamino)phenoxy]naphthalene;(4-naphthalen-1-yloxyphenyl)sulfinamoyl hypochlorite has a molecular weight of 1274.91 g/mol, XLogP of 17.56, 20 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(methoxysulfinylamino)phenoxy]naphthalene;methyl 4-naphthalen-1-yloxybenzenesulfinate;1-[4-(methylperoxysulfinylamino)phenoxy]naphthalene;(4-naphthalen-1-yloxyphenyl)sulfinamoyl hypochlorite is sourced from PubChem (CID 90846178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).