1-iodo-2-[[4-[4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)-sulfinatoamino]phenyl]phenoxy]methyl]benzene

C25H25INO5S- — CID 91805778

IUPAC1-iodo-2-[[4-[4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)-sulfinatoamino]phenyl]phenoxy]methyl]benzene
SMILESCOC(=O)C(C(C)C)N(c1ccc(-c2ccc(OCc3ccccc3I)cc2)cc1)S(=O)[O-]
InChIInChI=1S/C25H26INO5S/c1-17(2)24(25(28)31-3)27(33(29)30)21-12-8-18(9-13-21)19-10-14-22(15-11-19)32-16-20-6-4-5-7-23(20)26/h4-15,17,24H,16H2,1-3H3,(H,29,30)/p-1
InChIKeyUYWSTCXRODLIPO-UHFFFAOYSA-M
MW578.45 g/mol
LogP5.34
Rot. Bonds9

About 1-iodo-2-[[4-[4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)-sulfinatoamino]phenyl]phenoxy]methyl]benzene

1-iodo-2-[[4-[4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)-sulfinatoamino]phenyl]phenoxy]methyl]benzene (PubChem CID 91805778) has the molecular formula C25H25INO5S- and a molecular weight of 578.45 g/mol. Its IUPAC name is 1-iodo-2-[[4-[4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)-sulfinatoamino]phenyl]phenoxy]methyl]benzene.

Molecular Properties

Compound Name1-iodo-2-[[4-[4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)-sulfinatoamino]phenyl]phenoxy]methyl]benzene
PubChem CID91805778
Molecular FormulaC25H25INO5S-
Molecular Weight578.45 g/mol
Exact Mass578.05
IUPAC Name1-iodo-2-[[4-[4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)-sulfinatoamino]phenyl]phenoxy]methyl]benzene
SMILESCOC(=O)C(C(C)C)N(c1ccc(-c2ccc(OCc3ccccc3I)cc2)cc1)S(=O)[O-]
InChIInChI=1S/C25H26INO5S/c1-17(2)24(25(28)31-3)27(33(29)30)21-12-8-18(9-13-21)19-10-14-22(15-11-19)32-16-20-6-4-5-7-23(20)26/h4-15,17,24H,16H2,1-3H3,(H,29,30)/p-1
InChIKeyUYWSTCXRODLIPO-UHFFFAOYSA-M
XLogP5.34
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.45
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-iodo-2-[[4-[4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)-sulfinatoamino]phenyl]phenoxy]methyl]benzene?
The IUPAC name of 1-iodo-2-[[4-[4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)-sulfinatoamino]phenyl]phenoxy]methyl]benzene (CID 91805778) is 1-iodo-2-[[4-[4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)-sulfinatoamino]phenyl]phenoxy]methyl]benzene.
What is the SMILES notation for 1-iodo-2-[[4-[4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)-sulfinatoamino]phenyl]phenoxy]methyl]benzene?
The canonical SMILES for 1-iodo-2-[[4-[4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)-sulfinatoamino]phenyl]phenoxy]methyl]benzene is COC(=O)C(C(C)C)N(c1ccc(-c2ccc(OCc3ccccc3I)cc2)cc1)S(=O)[O-].
What is the InChIKey of 1-iodo-2-[[4-[4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)-sulfinatoamino]phenyl]phenoxy]methyl]benzene?
The InChIKey is UYWSTCXRODLIPO-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H26INO5S/c1-17(2)24(25(28)31-3)27(33(29)30)21-12-8-18(9-13-21)19-10-14-22(15-11-19)32-16-20-6-4-5-7-23(20)26/h4-15,17,24H,16H2,1-3H3,(H,29,30)/p-1.
What are the key properties of 1-iodo-2-[[4-[4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)-sulfinatoamino]phenyl]phenoxy]methyl]benzene?
1-iodo-2-[[4-[4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)-sulfinatoamino]phenyl]phenoxy]methyl]benzene has a molecular weight of 578.45 g/mol, XLogP of 5.34, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodo-2-[[4-[4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)-sulfinatoamino]phenyl]phenoxy]methyl]benzene is sourced from PubChem (CID 91805778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).