10-hydroxy-8-iodo-12,12-dioxobenzo[c][2,5]benzoxathiocine-6,11-dione

C14H7IO6S — CID 172505333

IUPAC10-hydroxy-8-iodo-12,12-dioxobenzo[c][2,5]benzoxathiocine-6,11-dione
SMILESO=C1Oc2ccccc2S(=O)(=O)C(=O)c2c(O)cc(I)cc21
InChIInChI=1S/C14H7IO6S/c15-7-5-8-12(9(16)6-7)14(18)22(19,20)11-4-2-1-3-10(11)21-13(8)17/h1-6,16H
InChIKeyQRLLYDHZEIPORS-UHFFFAOYSA-N
MW430.18 g/mol
LogP2.14
Rot. Bonds

About 10-hydroxy-8-iodo-12,12-dioxobenzo[c][2,5]benzoxathiocine-6,11-dione

10-hydroxy-8-iodo-12,12-dioxobenzo[c][2,5]benzoxathiocine-6,11-dione (PubChem CID 172505333) has the molecular formula C14H7IO6S and a molecular weight of 430.18 g/mol. Its IUPAC name is 10-hydroxy-8-iodo-12,12-dioxobenzo[c][2,5]benzoxathiocine-6,11-dione.

Molecular Properties

Compound Name10-hydroxy-8-iodo-12,12-dioxobenzo[c][2,5]benzoxathiocine-6,11-dione
PubChem CID172505333
Molecular FormulaC14H7IO6S
Molecular Weight430.18 g/mol
Exact Mass429.90
IUPAC Name10-hydroxy-8-iodo-12,12-dioxobenzo[c][2,5]benzoxathiocine-6,11-dione
SMILESO=C1Oc2ccccc2S(=O)(=O)C(=O)c2c(O)cc(I)cc21
InChIInChI=1S/C14H7IO6S/c15-7-5-8-12(9(16)6-7)14(18)22(19,20)11-4-2-1-3-10(11)21-13(8)17/h1-6,16H
InChIKeyQRLLYDHZEIPORS-UHFFFAOYSA-N
XLogP2.14
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.18
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

[1,4]benzoxathiino[3,2-b]phenoxathiine 12,12,14,14-tetraoxide
CID 146334062
1,4-diiodo-6,6-dioxobenzo[c][1,5,2]benzodioxathiocin-12-one
CID 172504814
1-methylphenoxathiine 10,10-dioxide
CID 10490634
4,6-dihydroxy-2-benzofuran-1,3-dione
CID 102318969
1-(10,10-dioxophenoxathiin-2-yl)ethane-1,1-diol
CID 67863693
7,9,10-triiodo-5,5-dioxobenzo[c][1,6,2]benzodioxathiocin-12-one
CID 172505323
2,3-dihydroxy-11,11-dioxo-6H-benzo[b][1]benzothiepin-5-one
CID 18340927
6-(2-methylbutan-2-yl)-2-oxa-9λ6,16λ6-dithiatetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3(8),4,6,10,12,14,17,19-nonaene 9,9,16,16-tetraoxide
CID 10670862
(3E)-3-hydroxyimino-1,1-dioxo-1-benzothiophen-2-one
CID 6399305
2-(10,10-dioxophenoxathiin-2-yl)-2-hydroxypropanoic acid
CID 54434206
5-methyl-6-propan-2-yl-2-oxa-9λ6,16λ6-dithiatetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3(8),4,6,10,12,14,17,19-nonaene 9,9,16,16-tetraoxide
CID 10788664
(2R)-2-amino-2-(2-hydroxy-4-iodophenyl)acetic acid
CID 130632401

Frequently Asked Questions

What is the IUPAC name of 10-hydroxy-8-iodo-12,12-dioxobenzo[c][2,5]benzoxathiocine-6,11-dione?
The IUPAC name of 10-hydroxy-8-iodo-12,12-dioxobenzo[c][2,5]benzoxathiocine-6,11-dione (CID 172505333) is 10-hydroxy-8-iodo-12,12-dioxobenzo[c][2,5]benzoxathiocine-6,11-dione.
What is the SMILES notation for 10-hydroxy-8-iodo-12,12-dioxobenzo[c][2,5]benzoxathiocine-6,11-dione?
The canonical SMILES for 10-hydroxy-8-iodo-12,12-dioxobenzo[c][2,5]benzoxathiocine-6,11-dione is O=C1Oc2ccccc2S(=O)(=O)C(=O)c2c(O)cc(I)cc21.
What is the InChIKey of 10-hydroxy-8-iodo-12,12-dioxobenzo[c][2,5]benzoxathiocine-6,11-dione?
The InChIKey is QRLLYDHZEIPORS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7IO6S/c15-7-5-8-12(9(16)6-7)14(18)22(19,20)11-4-2-1-3-10(11)21-13(8)17/h1-6,16H.
What are the key properties of 10-hydroxy-8-iodo-12,12-dioxobenzo[c][2,5]benzoxathiocine-6,11-dione?
10-hydroxy-8-iodo-12,12-dioxobenzo[c][2,5]benzoxathiocine-6,11-dione has a molecular weight of 430.18 g/mol, XLogP of 2.14, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-hydroxy-8-iodo-12,12-dioxobenzo[c][2,5]benzoxathiocine-6,11-dione is sourced from PubChem (CID 172505333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).