(2-nitro-5-sulfanylbenzoyl) 2-nitro-5-sulfanylbenzenecarboperoxoate

C14H8N2O8S2 — CID 57012042

IUPAC(2-nitro-5-sulfanylbenzoyl) 2-nitro-5-sulfanylbenzenecarboperoxoate
SMILESO=C(OOC(=O)c1cc(S)ccc1[N+](=O)[O-])c1cc(S)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H8N2O8S2/c17-13(9-5-7(25)1-3-11(9)15(19)20)23-24-14(18)10-6-8(26)2-4-12(10)16(21)22/h1-6,25-26H
InChIKeyQBTNGMIBJFRWHS-UHFFFAOYSA-N
MW396.36 g/mol
LogP3.01
Rot. Bonds4

About (2-nitro-5-sulfanylbenzoyl) 2-nitro-5-sulfanylbenzenecarboperoxoate

(2-nitro-5-sulfanylbenzoyl) 2-nitro-5-sulfanylbenzenecarboperoxoate (PubChem CID 57012042) has the molecular formula C14H8N2O8S2 and a molecular weight of 396.36 g/mol. Its IUPAC name is (2-nitro-5-sulfanylbenzoyl) 2-nitro-5-sulfanylbenzenecarboperoxoate.

Molecular Properties

Compound Name(2-nitro-5-sulfanylbenzoyl) 2-nitro-5-sulfanylbenzenecarboperoxoate
PubChem CID57012042
Molecular FormulaC14H8N2O8S2
Molecular Weight396.36 g/mol
Exact Mass395.97
IUPAC Name(2-nitro-5-sulfanylbenzoyl) 2-nitro-5-sulfanylbenzenecarboperoxoate
SMILESO=C(OOC(=O)c1cc(S)ccc1[N+](=O)[O-])c1cc(S)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H8N2O8S2/c17-13(9-5-7(25)1-3-11(9)15(19)20)23-24-14(18)10-6-8(26)2-4-12(10)16(21)22/h1-6,25-26H
InChIKeyQBTNGMIBJFRWHS-UHFFFAOYSA-N
XLogP3.01
TPSA138.88 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.36
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

CID 131882464
CID 131882464
(2,5-dihydroxyphenyl) 2-nitro-5-sulfanylbenzoate
CID 166436401
methyl 5-[(3-methoxycarbonyl-4-nitrophenyl)disulfanyl]-2-nitrobenzoate
CID 15006931
1-(2-nitro-5-sulfanylphenyl)propan-2-one
CID 131211757
methyl 5-hydroxy-2-nitrobenzoate
CID 12922678
2-nitro-5-sulfanylbenzaldehyde
CID 54341187
ethane;methyl 5-(methyldisulfanyl)-2-nitrobenzoate
CID 90819831
methyl 5-methylsulfonyl-2-nitrobenzoate
CID 58967438
4-nitro-3-(trifluoromethoxy)benzenethiol
CID 171028794
(2,5-dihydroxypyrrol-1-yl) 5-[[3-(2,5-dihydroxypyrrol-1-yl)oxycarbonyl-4-nitrophenyl]disulfanyl]-2-nitrobenzoate
CID 54337480
(2-nitrobenzoyl) 2-nitrobenzoate
CID 548654
benzoyl 2,5-dinitrobenzoate
CID 134916365

Frequently Asked Questions

What is the IUPAC name of (2-nitro-5-sulfanylbenzoyl) 2-nitro-5-sulfanylbenzenecarboperoxoate?
The IUPAC name of (2-nitro-5-sulfanylbenzoyl) 2-nitro-5-sulfanylbenzenecarboperoxoate (CID 57012042) is (2-nitro-5-sulfanylbenzoyl) 2-nitro-5-sulfanylbenzenecarboperoxoate.
What is the SMILES notation for (2-nitro-5-sulfanylbenzoyl) 2-nitro-5-sulfanylbenzenecarboperoxoate?
The canonical SMILES for (2-nitro-5-sulfanylbenzoyl) 2-nitro-5-sulfanylbenzenecarboperoxoate is O=C(OOC(=O)c1cc(S)ccc1[N+](=O)[O-])c1cc(S)ccc1[N+](=O)[O-].
What is the InChIKey of (2-nitro-5-sulfanylbenzoyl) 2-nitro-5-sulfanylbenzenecarboperoxoate?
The InChIKey is QBTNGMIBJFRWHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8N2O8S2/c17-13(9-5-7(25)1-3-11(9)15(19)20)23-24-14(18)10-6-8(26)2-4-12(10)16(21)22/h1-6,25-26H.
What are the key properties of (2-nitro-5-sulfanylbenzoyl) 2-nitro-5-sulfanylbenzenecarboperoxoate?
(2-nitro-5-sulfanylbenzoyl) 2-nitro-5-sulfanylbenzenecarboperoxoate has a molecular weight of 396.36 g/mol, XLogP of 3.01, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2-nitro-5-sulfanylbenzoyl) 2-nitro-5-sulfanylbenzenecarboperoxoate is sourced from PubChem (CID 57012042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).