(3E)-3-hydroxyimino-1,1-dioxo-1-benzothiophen-2-one

C8H5NO4S — CID 6399305

IUPAC(3E)-3-hydroxyimino-1,1-dioxo-1-benzothiophen-2-one
SMILESO=C1/C(=N/O)c2ccccc2S1(=O)=O
InChIInChI=1S/C8H5NO4S/c10-8-7(9-11)5-3-1-2-4-6(5)14(8,12)13/h1-4,11H/b9-7+
InChIKeyPOJIANUANJZGOF-VQHVLOKHSA-N
MW211.20 g/mol
LogP0.18
Rot. Bonds

About (3E)-3-hydroxyimino-1,1-dioxo-1-benzothiophen-2-one

(3E)-3-hydroxyimino-1,1-dioxo-1-benzothiophen-2-one (PubChem CID 6399305) has the molecular formula C8H5NO4S and a molecular weight of 211.20 g/mol. Its IUPAC name is (3E)-3-hydroxyimino-1,1-dioxo-1-benzothiophen-2-one.

Molecular Properties

Compound Name(3E)-3-hydroxyimino-1,1-dioxo-1-benzothiophen-2-one
PubChem CID6399305
Molecular FormulaC8H5NO4S
Molecular Weight211.20 g/mol
Exact Mass210.99
IUPAC Name(3E)-3-hydroxyimino-1,1-dioxo-1-benzothiophen-2-one
SMILESO=C1/C(=N/O)c2ccccc2S1(=O)=O
InChIInChI=1S/C8H5NO4S/c10-8-7(9-11)5-3-1-2-4-6(5)14(8,12)13/h1-4,11H/b9-7+
InChIKeyPOJIANUANJZGOF-VQHVLOKHSA-N
XLogP0.18
TPSA83.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.20
LogP ≤ 50.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

10,10-dioxothioxanthen-9-one;ethane
CID 142164564
carbanide;dibenzothiophene 5,5-dioxide;ethane;tricosakis(yttrium)
CID 158868960
9-(dibromomethylidene)thioxanthene 10,10-dioxide
CID 147799061
2,3-dibromo-1,1-dioxothiochromen-4-one
CID 12614496
methyl 2-[(10,10-dioxothioxanthen-9-ylidene)amino]-2-phenylacetate
CID 11069208
3,4,5,6-tetraphenyl-14λ6-thiatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene 14,14-dioxide
CID 12747549
5,5-dioxo-[1]benzothiolo[3,2-b]pyran-2-one
CID 14173512
5,5-dioxodibenzothiophene-3,4-diol
CID 54317677
(NE)-N-(2,3-diaminofluoren-9-ylidene)hydroxylamine
CID 5381807
ethyl 2-deuterio-2-[(10,10-dioxothioxanthen-9-ylidene)amino]-3-methylbutanoate
CID 10959674
3lambda6,10lambda6-dithiahexacyclo[10.6.6.02,11.04,9.013,18.019,24]tetracosa-2(11),4,6,8,13,15,17,19,21,23-decaene 3,3,10,10-tetraoxide
CID 10971532
(5,5-dioxodibenzothiophen-4-yl)boronic acid
CID 170898980

Frequently Asked Questions

What is the IUPAC name of (3E)-3-hydroxyimino-1,1-dioxo-1-benzothiophen-2-one?
The IUPAC name of (3E)-3-hydroxyimino-1,1-dioxo-1-benzothiophen-2-one (CID 6399305) is (3E)-3-hydroxyimino-1,1-dioxo-1-benzothiophen-2-one.
What is the SMILES notation for (3E)-3-hydroxyimino-1,1-dioxo-1-benzothiophen-2-one?
The canonical SMILES for (3E)-3-hydroxyimino-1,1-dioxo-1-benzothiophen-2-one is O=C1/C(=N/O)c2ccccc2S1(=O)=O.
What is the InChIKey of (3E)-3-hydroxyimino-1,1-dioxo-1-benzothiophen-2-one?
The InChIKey is POJIANUANJZGOF-VQHVLOKHSA-N. The full InChI is InChI=1S/C8H5NO4S/c10-8-7(9-11)5-3-1-2-4-6(5)14(8,12)13/h1-4,11H/b9-7+.
What are the key properties of (3E)-3-hydroxyimino-1,1-dioxo-1-benzothiophen-2-one?
(3E)-3-hydroxyimino-1,1-dioxo-1-benzothiophen-2-one has a molecular weight of 211.20 g/mol, XLogP of 0.18, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-hydroxyimino-1,1-dioxo-1-benzothiophen-2-one is sourced from PubChem (CID 6399305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).