5-[4-(4-isocyanatobenzoyl)phenoxy]-4-oxopentane-1-sulfonic acid

C19H17NO7S — CID 157319658

IUPAC5-[4-(4-isocyanatobenzoyl)phenoxy]-4-oxopentane-1-sulfonic acid
SMILESO=C=Nc1ccc(C(=O)c2ccc(OCC(=O)CCCS(=O)(=O)O)cc2)cc1
InChIInChI=1S/C19H17NO7S/c21-13-20-16-7-3-14(4-8-16)19(23)15-5-9-18(10-6-15)27-12-17(22)2-1-11-28(24,25)26/h3-10H,1-2,11-12H2,(H,24,25,26)
InChIKeyOCHYLZKCHBKWGY-UHFFFAOYSA-N
MW403.41 g/mol
LogP2.50
Rot. Bonds10

About 5-[4-(4-isocyanatobenzoyl)phenoxy]-4-oxopentane-1-sulfonic acid

5-[4-(4-isocyanatobenzoyl)phenoxy]-4-oxopentane-1-sulfonic acid (PubChem CID 157319658) has the molecular formula C19H17NO7S and a molecular weight of 403.41 g/mol. Its IUPAC name is 5-[4-(4-isocyanatobenzoyl)phenoxy]-4-oxopentane-1-sulfonic acid.

Molecular Properties

Compound Name5-[4-(4-isocyanatobenzoyl)phenoxy]-4-oxopentane-1-sulfonic acid
PubChem CID157319658
Molecular FormulaC19H17NO7S
Molecular Weight403.41 g/mol
Exact Mass403.07
IUPAC Name5-[4-(4-isocyanatobenzoyl)phenoxy]-4-oxopentane-1-sulfonic acid
SMILESO=C=Nc1ccc(C(=O)c2ccc(OCC(=O)CCCS(=O)(=O)O)cc2)cc1
InChIInChI=1S/C19H17NO7S/c21-13-20-16-7-3-14(4-8-16)19(23)15-5-9-18(10-6-15)27-12-17(22)2-1-11-28(24,25)26/h3-10H,1-2,11-12H2,(H,24,25,26)
InChIKeyOCHYLZKCHBKWGY-UHFFFAOYSA-N
XLogP2.50
TPSA127.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.41
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

5-[4-(4-isothiocyanatobenzoyl)phenoxy]-4-oxopentane-1-sulfonic acid
CID 157319659
5-amino-1-(4-benzoylphenoxy)pentan-2-one
CID 58115304
7-[4-(4-isothiocyanatobenzoyl)phenoxy]-4-oxoheptanoic acid
CID 157205772
7-[4-(4-isothiocyanatobenzoyl)phenoxy]-4-oxoheptanamide
CID 157198973
methyl 7-[4-(4-isothiocyanatobenzoyl)phenoxy]-4-oxoheptanoate
CID 152891758
1-(4-chlorophenoxy)-5-ethylsulfonylpentan-2-one
CID 105103905
4-[4-(4-isocyanatobenzoyl)phenoxy]pentan-2-one
CID 144556791
2-(4-isocyanatophenoxy)-1-pyrrolidin-1-ylethanone
CID 169355284
3-[4-(4-isocyanatobenzoyl)phenoxy]-2-methylpropanoic acid;3-[4-(4-isothiocyanatobenzoyl)phenoxy]-2-methylpropanoic acid;methyl 2-[4-(4-isocyanatobenzoyl)phenoxy]acetate;methyl 4-[4-(4-isocyanatobenzoyl)phenoxy]butanoate;methyl 3-[4-(4-isocyanatobenzoyl)phenoxy]propanoate;methyl 2-[4-(4-isothiocyanatobenzoyl)phenoxy]acetate;methyl 4-[4-(4-isothiocyanatobenzoyl)phenoxy]butanoate;methyl 3-[4-(4-isothiocyanatobenzoyl)phenoxy]propanoate
CID 162245326
1,8-bis(4-methylphenoxy)octane-2,7-dione
CID 139326266
2-[7-[4-(4-isothiocyanatobenzoyl)phenoxy]-4-oxoheptyl]butanedioic acid
CID 123237285
1-isocyanato-4-prop-2-enoxybenzene
CID 11137637

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-isocyanatobenzoyl)phenoxy]-4-oxopentane-1-sulfonic acid?
The IUPAC name of 5-[4-(4-isocyanatobenzoyl)phenoxy]-4-oxopentane-1-sulfonic acid (CID 157319658) is 5-[4-(4-isocyanatobenzoyl)phenoxy]-4-oxopentane-1-sulfonic acid.
What is the SMILES notation for 5-[4-(4-isocyanatobenzoyl)phenoxy]-4-oxopentane-1-sulfonic acid?
The canonical SMILES for 5-[4-(4-isocyanatobenzoyl)phenoxy]-4-oxopentane-1-sulfonic acid is O=C=Nc1ccc(C(=O)c2ccc(OCC(=O)CCCS(=O)(=O)O)cc2)cc1.
What is the InChIKey of 5-[4-(4-isocyanatobenzoyl)phenoxy]-4-oxopentane-1-sulfonic acid?
The InChIKey is OCHYLZKCHBKWGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO7S/c21-13-20-16-7-3-14(4-8-16)19(23)15-5-9-18(10-6-15)27-12-17(22)2-1-11-28(24,25)26/h3-10H,1-2,11-12H2,(H,24,25,26).
What are the key properties of 5-[4-(4-isocyanatobenzoyl)phenoxy]-4-oxopentane-1-sulfonic acid?
5-[4-(4-isocyanatobenzoyl)phenoxy]-4-oxopentane-1-sulfonic acid has a molecular weight of 403.41 g/mol, XLogP of 2.50, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-isocyanatobenzoyl)phenoxy]-4-oxopentane-1-sulfonic acid is sourced from PubChem (CID 157319658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).