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

C19H17NO6S2 — CID 157319659

IUPAC5-[4-(4-isothiocyanatobenzoyl)phenoxy]-4-oxopentane-1-sulfonic acid
SMILESO=C(CCCS(=O)(=O)O)COc1ccc(C(=O)c2ccc(N=C=S)cc2)cc1
InChIInChI=1S/C19H17NO6S2/c21-17(2-1-11-28(23,24)25)12-26-18-9-5-15(6-10-18)19(22)14-3-7-16(8-4-14)20-13-27/h3-10H,1-2,11-12H2,(H,23,24,25)
InChIKeyCCELURVRLJRBRA-UHFFFAOYSA-N
MW419.48 g/mol
LogP3.27
Rot. Bonds10

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

5-[4-(4-isothiocyanatobenzoyl)phenoxy]-4-oxopentane-1-sulfonic acid (PubChem CID 157319659) has the molecular formula C19H17NO6S2 and a molecular weight of 419.48 g/mol. Its IUPAC name is 5-[4-(4-isothiocyanatobenzoyl)phenoxy]-4-oxopentane-1-sulfonic acid.

Molecular Properties

Compound Name5-[4-(4-isothiocyanatobenzoyl)phenoxy]-4-oxopentane-1-sulfonic acid
PubChem CID157319659
Molecular FormulaC19H17NO6S2
Molecular Weight419.48 g/mol
Exact Mass419.05
IUPAC Name5-[4-(4-isothiocyanatobenzoyl)phenoxy]-4-oxopentane-1-sulfonic acid
SMILESO=C(CCCS(=O)(=O)O)COc1ccc(C(=O)c2ccc(N=C=S)cc2)cc1
InChIInChI=1S/C19H17NO6S2/c21-17(2-1-11-28(23,24)25)12-26-18-9-5-15(6-10-18)19(22)14-3-7-16(8-4-14)20-13-27/h3-10H,1-2,11-12H2,(H,23,24,25)
InChIKeyCCELURVRLJRBRA-UHFFFAOYSA-N
XLogP3.27
TPSA110.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-[4-(4-isocyanatobenzoyl)phenoxy]-4-oxopentane-1-sulfonic acid
CID 157319658
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
2-[7-[4-(4-isothiocyanatobenzoyl)phenoxy]-4-oxoheptyl]butanedioic acid
CID 123237285
2-[[2-[4-(4-isothiocyanatobenzoyl)phenoxy]acetyl]amino]pentanedioic acid
CID 71536965
5-amino-1-(4-benzoylphenoxy)pentan-2-one
CID 58115304
1,8-bis(4-methylphenoxy)octane-2,7-dione
CID 139326266
1-(4-chlorophenoxy)-5-ethylsulfonylpentan-2-one
CID 105103905
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
methyl 3-[4-(4-isothiocyanatobenzoyl)phenoxy]butanoate
CID 71538377
2-[[3-[4-(4-isothiocyanatobenzoyl)phenoxy]-2-methylpropanoyl]amino]butanedioic acid
CID 71536687

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-isothiocyanatobenzoyl)phenoxy]-4-oxopentane-1-sulfonic acid?
The IUPAC name of 5-[4-(4-isothiocyanatobenzoyl)phenoxy]-4-oxopentane-1-sulfonic acid (CID 157319659) is 5-[4-(4-isothiocyanatobenzoyl)phenoxy]-4-oxopentane-1-sulfonic acid.
What is the SMILES notation for 5-[4-(4-isothiocyanatobenzoyl)phenoxy]-4-oxopentane-1-sulfonic acid?
The canonical SMILES for 5-[4-(4-isothiocyanatobenzoyl)phenoxy]-4-oxopentane-1-sulfonic acid is O=C(CCCS(=O)(=O)O)COc1ccc(C(=O)c2ccc(N=C=S)cc2)cc1.
What is the InChIKey of 5-[4-(4-isothiocyanatobenzoyl)phenoxy]-4-oxopentane-1-sulfonic acid?
The InChIKey is CCELURVRLJRBRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO6S2/c21-17(2-1-11-28(23,24)25)12-26-18-9-5-15(6-10-18)19(22)14-3-7-16(8-4-14)20-13-27/h3-10H,1-2,11-12H2,(H,23,24,25).
What are the key properties of 5-[4-(4-isothiocyanatobenzoyl)phenoxy]-4-oxopentane-1-sulfonic acid?
5-[4-(4-isothiocyanatobenzoyl)phenoxy]-4-oxopentane-1-sulfonic acid has a molecular weight of 419.48 g/mol, XLogP of 3.27, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-isothiocyanatobenzoyl)phenoxy]-4-oxopentane-1-sulfonic acid is sourced from PubChem (CID 157319659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).