10-[2-(5,5-dioxodibenzothiophen-4-yl)phenyl]phenothiazine 5,5-dioxide

C30H19NO4S2 — CID 145125649

IUPAC10-[2-(5,5-dioxodibenzothiophen-4-yl)phenyl]phenothiazine 5,5-dioxide
SMILESO=S1(=O)c2ccccc2N(c2ccccc2-c2cccc3c2S(=O)(=O)c2ccccc2-3)c2ccccc21
InChIInChI=1S/C30H19NO4S2/c32-36(33)28-18-7-4-15-25(28)31(26-16-5-8-19-29(26)36)24-14-3-1-10-20(24)22-12-9-13-23-21-11-2-6-17-27(21)37(34,35)30(22)23/h1-19H
InChIKeySJRQQJXNFPNXHF-UHFFFAOYSA-N
MW521.62 g/mol
LogP6.78
Rot. Bonds2

About 10-[2-(5,5-dioxodibenzothiophen-4-yl)phenyl]phenothiazine 5,5-dioxide

10-[2-(5,5-dioxodibenzothiophen-4-yl)phenyl]phenothiazine 5,5-dioxide (PubChem CID 145125649) has the molecular formula C30H19NO4S2 and a molecular weight of 521.62 g/mol. Its IUPAC name is 10-[2-(5,5-dioxodibenzothiophen-4-yl)phenyl]phenothiazine 5,5-dioxide.

Molecular Properties

Compound Name10-[2-(5,5-dioxodibenzothiophen-4-yl)phenyl]phenothiazine 5,5-dioxide
PubChem CID145125649
Molecular FormulaC30H19NO4S2
Molecular Weight521.62 g/mol
Exact Mass521.08
IUPAC Name10-[2-(5,5-dioxodibenzothiophen-4-yl)phenyl]phenothiazine 5,5-dioxide
SMILESO=S1(=O)c2ccccc2N(c2ccccc2-c2cccc3c2S(=O)(=O)c2ccccc2-3)c2ccccc21
InChIInChI=1S/C30H19NO4S2/c32-36(33)28-18-7-4-15-25(28)31(26-16-5-8-19-29(26)36)24-14-3-1-10-20(24)22-12-9-13-23-21-11-2-6-17-27(21)37(34,35)30(22)23/h1-19H
InChIKeySJRQQJXNFPNXHF-UHFFFAOYSA-N
XLogP6.78
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.62
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(2-phenoxazin-10-ylphenyl)dibenzothiophene 5,5-dioxide
CID 122435618
(5,5-dioxodibenzothiophen-4-yl)boronic acid
CID 170898980
4-[4-(11,12-dihydro-10H-benzo[b][1]benzazocin-5-yl)phenyl]dibenzothiophene 5,5-dioxide
CID 122435829
naphtho[1,2-b][1]benzothiole 11,11-dioxide
CID 13360927
10-(4-methyl-2-phenylphenyl)phenothiazine 5,5-dioxide
CID 59573421
(5,5-dioxodibenzothiophen-4-yl)-trimethylsilane
CID 165347293
carbanide;dibenzothiophene 5,5-dioxide;ethane;tricosakis(yttrium)
CID 158868960
5,5-dioxodibenzothiophene-3,4-diol
CID 54317677
10-triphenylen-2-ylphenothiazine 5,5-dioxide
CID 141391084
10-naphthalen-2-ylphenothiazine 5,5-dioxide
CID 141391078
10,10-dioxothioxanthen-9-one;ethane
CID 142164564
4-[2-[3-[2-(4,6-diphenyl-2-pyridinyl)phenyl]carbazol-9-yl]phenyl]dibenzothiophene 5,5-dioxide
CID 118149361

Frequently Asked Questions

What is the IUPAC name of 10-[2-(5,5-dioxodibenzothiophen-4-yl)phenyl]phenothiazine 5,5-dioxide?
The IUPAC name of 10-[2-(5,5-dioxodibenzothiophen-4-yl)phenyl]phenothiazine 5,5-dioxide (CID 145125649) is 10-[2-(5,5-dioxodibenzothiophen-4-yl)phenyl]phenothiazine 5,5-dioxide.
What is the SMILES notation for 10-[2-(5,5-dioxodibenzothiophen-4-yl)phenyl]phenothiazine 5,5-dioxide?
The canonical SMILES for 10-[2-(5,5-dioxodibenzothiophen-4-yl)phenyl]phenothiazine 5,5-dioxide is O=S1(=O)c2ccccc2N(c2ccccc2-c2cccc3c2S(=O)(=O)c2ccccc2-3)c2ccccc21.
What is the InChIKey of 10-[2-(5,5-dioxodibenzothiophen-4-yl)phenyl]phenothiazine 5,5-dioxide?
The InChIKey is SJRQQJXNFPNXHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H19NO4S2/c32-36(33)28-18-7-4-15-25(28)31(26-16-5-8-19-29(26)36)24-14-3-1-10-20(24)22-12-9-13-23-21-11-2-6-17-27(21)37(34,35)30(22)23/h1-19H.
What are the key properties of 10-[2-(5,5-dioxodibenzothiophen-4-yl)phenyl]phenothiazine 5,5-dioxide?
10-[2-(5,5-dioxodibenzothiophen-4-yl)phenyl]phenothiazine 5,5-dioxide has a molecular weight of 521.62 g/mol, XLogP of 6.78, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[2-(5,5-dioxodibenzothiophen-4-yl)phenyl]phenothiazine 5,5-dioxide is sourced from PubChem (CID 145125649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).