[4-(hydroxymethoxy)-2,2-dioxo-1,3,2λ6-benzodioxathiol-5-yl]-phenylmethanone

C14H10O7S — CID 139708501

IUPAC[4-(hydroxymethoxy)-2,2-dioxo-1,3,2λ6-benzodioxathiol-5-yl]-phenylmethanone
SMILESO=C(c1ccccc1)c1ccc2c(c1OCO)OS(=O)(=O)O2
InChIInChI=1S/C14H10O7S/c15-8-19-13-10(12(16)9-4-2-1-3-5-9)6-7-11-14(13)21-22(17,18)20-11/h1-7,15H,8H2
InChIKeyURIMIJSIAVCAAO-UHFFFAOYSA-N
MW322.29 g/mol
LogP1.26
Rot. Bonds4

About [4-(hydroxymethoxy)-2,2-dioxo-1,3,2λ6-benzodioxathiol-5-yl]-phenylmethanone

[4-(hydroxymethoxy)-2,2-dioxo-1,3,2λ6-benzodioxathiol-5-yl]-phenylmethanone (PubChem CID 139708501) has the molecular formula C14H10O7S and a molecular weight of 322.29 g/mol. Its IUPAC name is [4-(hydroxymethoxy)-2,2-dioxo-1,3,2λ6-benzodioxathiol-5-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-(hydroxymethoxy)-2,2-dioxo-1,3,2λ6-benzodioxathiol-5-yl]-phenylmethanone
PubChem CID139708501
Molecular FormulaC14H10O7S
Molecular Weight322.29 g/mol
Exact Mass322.01
IUPAC Name[4-(hydroxymethoxy)-2,2-dioxo-1,3,2λ6-benzodioxathiol-5-yl]-phenylmethanone
SMILESO=C(c1ccccc1)c1ccc2c(c1OCO)OS(=O)(=O)O2
InChIInChI=1S/C14H10O7S/c15-8-19-13-10(12(16)9-4-2-1-3-5-9)6-7-11-14(13)21-22(17,18)20-11/h1-7,15H,8H2
InChIKeyURIMIJSIAVCAAO-UHFFFAOYSA-N
XLogP1.26
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.29
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[2-[[(4R)-2,2-dioxo-3,4-dihydro-1,2λ6,3-benzoxathiazin-4-yl]methyl]phenyl]-phenylmethanone
CID 132539540
(4-methyl-2,3-dioctadecoxyphenyl)-phenylmethanone
CID 90306880
(3-methyl-2-phenoxyphenyl)-phenylmethanone
CID 154260379
diphenylmethanone
CID 3102
(7-benzoyl-1,10-phenanthrolin-4-yl)-phenylmethanone
CID 175025470
(2-ethyl-7-hydroxy-1-benzofuran-4-yl)-phenylmethanone
CID 21400675
[2-(hydroxymethyl)-3,4-dimethoxyphenyl]-phenylmethanone
CID 58297973
(3-bromo-2-phenylmethoxyphenyl)-phenylmethanone
CID 58238538
[2-(4-hydroxybutoxy)phenyl]-phenylmethanone
CID 166068572
[3-amino-2-[4-(2-amino-6-benzoylphenoxy)phenoxy]phenyl]-phenylmethanone
CID 19828743
(2-hydroxy-3-methoxy-4-methylphenyl)-phenylmethanone
CID 67125104
phenyl-(2-silylphenyl)methanone
CID 137327642

Frequently Asked Questions

What is the IUPAC name of [4-(hydroxymethoxy)-2,2-dioxo-1,3,2λ6-benzodioxathiol-5-yl]-phenylmethanone?
The IUPAC name of [4-(hydroxymethoxy)-2,2-dioxo-1,3,2λ6-benzodioxathiol-5-yl]-phenylmethanone (CID 139708501) is [4-(hydroxymethoxy)-2,2-dioxo-1,3,2λ6-benzodioxathiol-5-yl]-phenylmethanone.
What is the SMILES notation for [4-(hydroxymethoxy)-2,2-dioxo-1,3,2λ6-benzodioxathiol-5-yl]-phenylmethanone?
The canonical SMILES for [4-(hydroxymethoxy)-2,2-dioxo-1,3,2λ6-benzodioxathiol-5-yl]-phenylmethanone is O=C(c1ccccc1)c1ccc2c(c1OCO)OS(=O)(=O)O2.
What is the InChIKey of [4-(hydroxymethoxy)-2,2-dioxo-1,3,2λ6-benzodioxathiol-5-yl]-phenylmethanone?
The InChIKey is URIMIJSIAVCAAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10O7S/c15-8-19-13-10(12(16)9-4-2-1-3-5-9)6-7-11-14(13)21-22(17,18)20-11/h1-7,15H,8H2.
What are the key properties of [4-(hydroxymethoxy)-2,2-dioxo-1,3,2λ6-benzodioxathiol-5-yl]-phenylmethanone?
[4-(hydroxymethoxy)-2,2-dioxo-1,3,2λ6-benzodioxathiol-5-yl]-phenylmethanone has a molecular weight of 322.29 g/mol, XLogP of 1.26, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(hydroxymethoxy)-2,2-dioxo-1,3,2λ6-benzodioxathiol-5-yl]-phenylmethanone is sourced from PubChem (CID 139708501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).