tetrasodium;2-(4-diazenylphenyl)sulfonylethyl hydrogen sulfate;hydride

C8H14N2Na4O6S2 — CID 174568998

IUPACtetrasodium;2-(4-diazenylphenyl)sulfonylethyl hydrogen sulfate;hydride
SMILES[H-].[H-].[H-].[H-].[H]/N=N/c1ccc(S(=O)(=O)CCOS(=O)(=O)O)cc1.[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C8H10N2O6S2.4Na.4H/c9-10-7-1-3-8(4-2-7)17(11,12)6-5-16-18(13,14)15;;;;;;;;/h1-4,9H,5-6H2,(H,13,14,15);;;;;;;;/q;4*+1;4*-1/b10-9+;;;;;;;;
InChIKeyPWUGNVYCEXBVLK-VWULGICKSA-N
MW390.30 g/mol
LogP-10.59
Rot. Bonds6

About tetrasodium;2-(4-diazenylphenyl)sulfonylethyl hydrogen sulfate;hydride

tetrasodium;2-(4-diazenylphenyl)sulfonylethyl hydrogen sulfate;hydride (PubChem CID 174568998) has the molecular formula C8H14N2Na4O6S2 and a molecular weight of 390.30 g/mol. Its IUPAC name is tetrasodium;2-(4-diazenylphenyl)sulfonylethyl hydrogen sulfate;hydride.

Molecular Properties

Compound Nametetrasodium;2-(4-diazenylphenyl)sulfonylethyl hydrogen sulfate;hydride
PubChem CID174568998
Molecular FormulaC8H14N2Na4O6S2
Molecular Weight390.30 g/mol
Exact Mass389.99
IUPAC Nametetrasodium;2-(4-diazenylphenyl)sulfonylethyl hydrogen sulfate;hydride
SMILES[H-].[H-].[H-].[H-].[H]/N=N/c1ccc(S(=O)(=O)CCOS(=O)(=O)O)cc1.[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C8H10N2O6S2.4Na.4H/c9-10-7-1-3-8(4-2-7)17(11,12)6-5-16-18(13,14)15;;;;;;;;/h1-4,9H,5-6H2,(H,13,14,15);;;;;;;;/q;4*+1;4*-1/b10-9+;;;;;;;;
InChIKeyPWUGNVYCEXBVLK-VWULGICKSA-N
XLogP-10.59
TPSA133.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.30
LogP ≤ 5-10.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-methyl-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzenesulfonic acid
CID 89159905
2-[4-(aminomethoxy)phenyl]sulfonylethyl hydrogen sulfate
CID 54164384
1-(sulfinoamino)-4-(2-sulfooxyethylsulfonyl)benzene
CID 90023014
2-[4-[(5-amino-4-cyanothiophen-2-yl)diazenyl]phenyl]sulfonylethyl hydrogen sulfate
CID 143390710
2-[[2,4-diamino-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-5-(2-sulfooxyethylsulfonyl)benzenesulfonic acid
CID 89366408
tetrasodium;4-amino-5-hydroxy-3,6-bis[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonate
CID 135571104
2-[[2,6-diamino-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-3-pyridinyl]diazenyl]-5-(2-sulfooxyethylsulfonyl)benzenesulfonic acid
CID 89366322
2-[4-[[4-[bis(2-hydroxyethyl)amino]-2-methylphenyl]diazenyl]phenyl]sulfonylethyl hydrogen sulfate
CID 13007468
2-[[4-amino-2-(methylamino)-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-5-(2-sulfooxyethylsulfonyl)benzenesulfonic acid
CID 89366324
3-[(4-bromophenyl)sulfonimidoyl]propyl hydrogen sulfate
CID 121277771
4-[2-(hydroxy-methylidene-oxo-λ6-sulfanyl)oxyethylsulfonyl]aniline
CID 147476168
3,5-diamino-2-[[4-(methanimidoyloxymethyl)-2-methoxyphenyl]diazenyl]-4,6-bis[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzoic acid
CID 170655870

Frequently Asked Questions

What is the IUPAC name of tetrasodium;2-(4-diazenylphenyl)sulfonylethyl hydrogen sulfate;hydride?
The IUPAC name of tetrasodium;2-(4-diazenylphenyl)sulfonylethyl hydrogen sulfate;hydride (CID 174568998) is tetrasodium;2-(4-diazenylphenyl)sulfonylethyl hydrogen sulfate;hydride.
What is the SMILES notation for tetrasodium;2-(4-diazenylphenyl)sulfonylethyl hydrogen sulfate;hydride?
The canonical SMILES for tetrasodium;2-(4-diazenylphenyl)sulfonylethyl hydrogen sulfate;hydride is [H-].[H-].[H-].[H-].[H]/N=N/c1ccc(S(=O)(=O)CCOS(=O)(=O)O)cc1.[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of tetrasodium;2-(4-diazenylphenyl)sulfonylethyl hydrogen sulfate;hydride?
The InChIKey is PWUGNVYCEXBVLK-VWULGICKSA-N. The full InChI is InChI=1S/C8H10N2O6S2.4Na.4H/c9-10-7-1-3-8(4-2-7)17(11,12)6-5-16-18(13,14)15;;;;;;;;/h1-4,9H,5-6H2,(H,13,14,15);;;;;;;;/q;4*+1;4*-1/b10-9+;;;;;;;;.
What are the key properties of tetrasodium;2-(4-diazenylphenyl)sulfonylethyl hydrogen sulfate;hydride?
tetrasodium;2-(4-diazenylphenyl)sulfonylethyl hydrogen sulfate;hydride has a molecular weight of 390.30 g/mol, XLogP of -10.59, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tetrasodium;2-(4-diazenylphenyl)sulfonylethyl hydrogen sulfate;hydride is sourced from PubChem (CID 174568998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).