N-(disulfanyl)formamide;bis(3-nitrobenzenesulfonic acid)

C13H13N3O11S4 — CID 88789240

IUPACN-(disulfanyl)formamide;bis(3-nitrobenzenesulfonic acid)
SMILESO=CNSS.O=[N+]([O-])c1cccc(S(=O)(=O)O)c1.O=[N+]([O-])c1cccc(S(=O)(=O)O)c1
InChIInChI=1S/2C6H5NO5S.CH3NOS2/c2*8-7(9)5-2-1-3-6(4-5)13(10,11)12;3-1-2-5-4/h2*1-4H,(H,10,11,12);1,4H,(H,2,3)
InChIKeyKQFOJFVSTXHMEQ-UHFFFAOYSA-N
MW515.53 g/mol
LogP1.91
Rot. Bonds6

About N-(disulfanyl)formamide;bis(3-nitrobenzenesulfonic acid)

N-(disulfanyl)formamide;bis(3-nitrobenzenesulfonic acid) (PubChem CID 88789240) has the molecular formula C13H13N3O11S4 and a molecular weight of 515.53 g/mol. Its IUPAC name is N-(disulfanyl)formamide;bis(3-nitrobenzenesulfonic acid).

Molecular Properties

Compound NameN-(disulfanyl)formamide;bis(3-nitrobenzenesulfonic acid)
PubChem CID88789240
Molecular FormulaC13H13N3O11S4
Molecular Weight515.53 g/mol
Exact Mass514.94
IUPAC NameN-(disulfanyl)formamide;bis(3-nitrobenzenesulfonic acid)
SMILESO=CNSS.O=[N+]([O-])c1cccc(S(=O)(=O)O)c1.O=[N+]([O-])c1cccc(S(=O)(=O)O)c1
InChIInChI=1S/2C6H5NO5S.CH3NOS2/c2*8-7(9)5-2-1-3-6(4-5)13(10,11)12;3-1-2-5-4/h2*1-4H,(H,10,11,12);1,4H,(H,2,3)
InChIKeyKQFOJFVSTXHMEQ-UHFFFAOYSA-N
XLogP1.91
TPSA224.12 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.53
LogP ≤ 51.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-nitrobenzenesulfonic acid
CID 7387
azane;3-nitrobenzenesulfonic acid
CID 158094440
magnesium;hydride;3-nitrobenzenesulfonic acid
CID 175405525
sodium;hydride;3-nitrobenzenesulfonic acid
CID 173005538
azanylidyneazanium;3-nitrobenzenesulfonic acid;chloride
CID 22643857
4-chlorobenzenesulfonic acid;3-nitrobenzenesulfonic acid
CID 88780648
silver 3-nitrobenzenesulfonate
CID 139842266
(2S)-2-aminopropanoic acid;3-nitrobenzenesulfonic acid
CID 88641735
1-nitro-3-(trifluoromethylsulfonyl)benzene
CID 5052292
(3-nitrophenyl)sulfonyloxy 3-nitrobenzenesulfonate
CID 14245606
N'-(benzenesulfonyl)-3-nitrobenzenesulfonohydrazide
CID 100974954
5-[(3-nitrophenyl)sulfonylamino]-2-[(E)-2-[4-[(3-nitrophenyl)sulfonylamino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 21065045

Frequently Asked Questions

What is the IUPAC name of N-(disulfanyl)formamide;bis(3-nitrobenzenesulfonic acid)?
The IUPAC name of N-(disulfanyl)formamide;bis(3-nitrobenzenesulfonic acid) (CID 88789240) is N-(disulfanyl)formamide;bis(3-nitrobenzenesulfonic acid).
What is the SMILES notation for N-(disulfanyl)formamide;bis(3-nitrobenzenesulfonic acid)?
The canonical SMILES for N-(disulfanyl)formamide;bis(3-nitrobenzenesulfonic acid) is O=CNSS.O=[N+]([O-])c1cccc(S(=O)(=O)O)c1.O=[N+]([O-])c1cccc(S(=O)(=O)O)c1.
What is the InChIKey of N-(disulfanyl)formamide;bis(3-nitrobenzenesulfonic acid)?
The InChIKey is KQFOJFVSTXHMEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H5NO5S.CH3NOS2/c2*8-7(9)5-2-1-3-6(4-5)13(10,11)12;3-1-2-5-4/h2*1-4H,(H,10,11,12);1,4H,(H,2,3).
What are the key properties of N-(disulfanyl)formamide;bis(3-nitrobenzenesulfonic acid)?
N-(disulfanyl)formamide;bis(3-nitrobenzenesulfonic acid) has a molecular weight of 515.53 g/mol, XLogP of 1.91, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-(disulfanyl)formamide;bis(3-nitrobenzenesulfonic acid) is sourced from PubChem (CID 88789240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).