CID 131878573

C14H10N2Na2O10S2 — CID 131878573

IUPAC—
SMILESO=[N+]([O-])c1ccc(C=Cc2ccc([N+](=O)[O-])cc2S(=O)(=O)O)c(S(=O)(=O)O)c1.[Na].[Na]
InChIInChI=1S/C14H10N2O10S2.2Na/c17-15(18)11-5-3-9(13(7-11)27(21,22)23)1-2-10-4-6-12(16(19)20)8-14(10)28(24,25)26;;/h1-8H,(H,21,22,23)(H,24,25,26);;
InChIKeyKZRBDXBXDANSRJ-UHFFFAOYSA-N
MW476.35 g/mol
LogP1.41
Rot. Bonds6

About CID 131878573

CID 131878573 (PubChem CID 131878573) has the molecular formula C14H10N2Na2O10S2 and a molecular weight of 476.35 g/mol.

Molecular Properties

Compound NameCID 131878573
PubChem CID131878573
Molecular FormulaC14H10N2Na2O10S2
Molecular Weight476.35 g/mol
Exact Mass475.96
IUPAC Name—
SMILESO=[N+]([O-])c1ccc(C=Cc2ccc([N+](=O)[O-])cc2S(=O)(=O)O)c(S(=O)(=O)O)c1.[Na].[Na]
InChIInChI=1S/C14H10N2O10S2.2Na/c17-15(18)11-5-3-9(13(7-11)27(21,22)23)1-2-10-4-6-12(16(19)20)8-14(10)28(24,25)26;;/h1-8H,(H,21,22,23)(H,24,25,26);;
InChIKeyKZRBDXBXDANSRJ-UHFFFAOYSA-N
XLogP1.41
TPSA195.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.35
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

sodium 5-nitro-2-[2-(4-nitro-2-sulfophenyl)ethenyl]benzenesulfonate
CID 154734921
5-amino-2-[2-(4-nitro-2-sulfophenyl)ethenyl]benzenesulfonate
CID 3330285
2-nitro-5-[(E)-2-(4-nitro-2-sulfophenyl)ethenyl]benzenesulfonic acid
CID 10251961
5-nitro-2-[2-(4-nitro-2-sulfonatophenyl)ethenyl]benzenesulfonate
CID 4216510
sodium;4-[(4-aminophenyl)diazenyl]benzenesulfonate;5-nitro-2-[(E)-2-(4-nitro-2-sulfophenyl)ethenyl]benzenesulfonic acid
CID 91666501
5-[(3-nitrophenyl)sulfonylamino]-2-[(E)-2-[4-[(3-nitrophenyl)sulfonylamino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 21065045
2-[(E)-2-(4-nitro-2-sulfophenyl)ethenyl]-5-[4-[[4-(oxadiaziridin-2-yloxysulfonyl)phenyl]diazenyl]phenyl]benzenesulfonic acid
CID 102269311
5-amino-2-[(E)-2-(4-nitro-2-sulfonatophenyl)ethenyl]benzenesulfonate
CID 7152942
2-fluoro-5-nitrobenzenesulfonic acid;hydrochloride
CID 174777146
sodium 2-methyl-5-nitrobenzenesulfonic acid
CID 23718308
methanethioyl-[4-[2-[4-[methanethioyl(methylidene)azaniumyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]-methylideneazanium
CID 72639365
2,5-dinitrobenzenesulfonic acid;sulfurochloridic acid
CID 89253341

Frequently Asked Questions

What is the IUPAC name of CID 131878573?
The IUPAC name of CID 131878573 (CID 131878573) is not available.
What is the SMILES notation for CID 131878573?
The canonical SMILES for CID 131878573 is O=[N+]([O-])c1ccc(C=Cc2ccc([N+](=O)[O-])cc2S(=O)(=O)O)c(S(=O)(=O)O)c1.[Na].[Na].
What is the InChIKey of CID 131878573?
The InChIKey is KZRBDXBXDANSRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O10S2.2Na/c17-15(18)11-5-3-9(13(7-11)27(21,22)23)1-2-10-4-6-12(16(19)20)8-14(10)28(24,25)26;;/h1-8H,(H,21,22,23)(H,24,25,26);;.
What are the key properties of CID 131878573?
CID 131878573 has a molecular weight of 476.35 g/mol, XLogP of 1.41, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 131878573 is sourced from PubChem (CID 131878573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).