[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl] ethanesulfonate

C11H13NO5S — CID 175271085

IUPAC[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl] ethanesulfonate
SMILESCCS(=O)(=O)Oc1ccc(C=CC(=O)NO)cc1
InChIInChI=1S/C11H13NO5S/c1-2-18(15,16)17-10-6-3-9(4-7-10)5-8-11(13)12-14/h3-8,14H,2H2,1H3,(H,12,13)
InChIKeyGJSCKXNWLZJMFO-UHFFFAOYSA-N
MW271.29 g/mol
LogP0.93
Rot. Bonds5

About [4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl] ethanesulfonate

[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl] ethanesulfonate (PubChem CID 175271085) has the molecular formula C11H13NO5S and a molecular weight of 271.29 g/mol. Its IUPAC name is [4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl] ethanesulfonate.

Molecular Properties

Compound Name[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl] ethanesulfonate
PubChem CID175271085
Molecular FormulaC11H13NO5S
Molecular Weight271.29 g/mol
Exact Mass271.05
IUPAC Name[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl] ethanesulfonate
SMILESCCS(=O)(=O)Oc1ccc(C=CC(=O)NO)cc1
InChIInChI=1S/C11H13NO5S/c1-2-18(15,16)17-10-6-3-9(4-7-10)5-8-11(13)12-14/h3-8,14H,2H2,1H3,(H,12,13)
InChIKeyGJSCKXNWLZJMFO-UHFFFAOYSA-N
XLogP0.93
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.29
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl] 4-fluorobenzenesulfonate
CID 175271068
N-hydroxy-3-(4-propanoylphenyl)prop-2-enamide
CID 141299879
(E)-3-(4-ethylphenyl)-N-hydroxyprop-2-enamide;propan-2-one
CID 143411738
(E)-N-hydroxy-3-(4-phenoxyphenyl)prop-2-enamide
CID 155562725
(E)-3-(4-methoxyphenyl)-N-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]prop-2-enamide
CID 102270516
(E)-3-(4-methoxyphenyl)-N'-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]prop-2-enehydrazide
CID 21406103
(4-bromophenyl) ethanesulfonate
CID 130733749
(E)-3-(4-butoxy-3-chlorophenyl)-N-hydroxyprop-2-enamide
CID 125487478
(E)-3-[4-(dimethylamino)phenyl]-N-hydroxyprop-2-enamide
CID 11956153
3-(4-methoxyphenyl)-N-[2-[3-(4-methoxyphenyl)prop-2-enoylamino]ethyl]prop-2-enamide
CID 2933087
3-(4-methoxyphenyl)-N-nonylprop-2-enamide
CID 4278604
2-[3-(4-ethoxyphenyl)prop-2-enoylamino]oxyacetic acid
CID 76873636

Frequently Asked Questions

What is the IUPAC name of [4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl] ethanesulfonate?
The IUPAC name of [4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl] ethanesulfonate (CID 175271085) is [4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl] ethanesulfonate.
What is the SMILES notation for [4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl] ethanesulfonate?
The canonical SMILES for [4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl] ethanesulfonate is CCS(=O)(=O)Oc1ccc(C=CC(=O)NO)cc1.
What is the InChIKey of [4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl] ethanesulfonate?
The InChIKey is GJSCKXNWLZJMFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO5S/c1-2-18(15,16)17-10-6-3-9(4-7-10)5-8-11(13)12-14/h3-8,14H,2H2,1H3,(H,12,13).
What are the key properties of [4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl] ethanesulfonate?
[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl] ethanesulfonate has a molecular weight of 271.29 g/mol, XLogP of 0.93, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl] ethanesulfonate is sourced from PubChem (CID 175271085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).