sodium 2,2,3,3,4,4,4-heptafluoro-N-(8-hydroxy-7-phenyldiazenyl-6-sulfonaphthalen-2-yl)butanimidate

C20H11F7N3NaO5S — CID 136726103

IUPACsodium 2,2,3,3,4,4,4-heptafluoro-N-(8-hydroxy-7-phenyldiazenyl-6-sulfonaphthalen-2-yl)butanimidate
SMILESO=S(=O)(O)c1cc2ccc(/N=C(\[O-])C(F)(F)C(F)(F)C(F)(F)F)cc2c(O)c1/N=N/c1ccccc1.[Na+]
InChIInChI=1S/C20H12F7N3O5S.Na/c21-18(22,19(23,24)20(25,26)27)17(32)28-12-7-6-10-8-14(36(33,34)35)15(16(31)13(10)9-12)30-29-11-4-2-1-3-5-11;/h1-9,31H,(H,28,32)(H,33,34,35);/q;+1/p-1/b30-29+;
InChIKeyUBVAQVWLARSPKX-BXGDTPBJSA-M
MW561.37 g/mol
LogP2.43
Rot. Bonds6

About sodium 2,2,3,3,4,4,4-heptafluoro-N-(8-hydroxy-7-phenyldiazenyl-6-sulfonaphthalen-2-yl)butanimidate

sodium 2,2,3,3,4,4,4-heptafluoro-N-(8-hydroxy-7-phenyldiazenyl-6-sulfonaphthalen-2-yl)butanimidate (PubChem CID 136726103) has the molecular formula C20H11F7N3NaO5S and a molecular weight of 561.37 g/mol. Its IUPAC name is sodium 2,2,3,3,4,4,4-heptafluoro-N-(8-hydroxy-7-phenyldiazenyl-6-sulfonaphthalen-2-yl)butanimidate.

Molecular Properties

Compound Namesodium 2,2,3,3,4,4,4-heptafluoro-N-(8-hydroxy-7-phenyldiazenyl-6-sulfonaphthalen-2-yl)butanimidate
PubChem CID136726103
Molecular FormulaC20H11F7N3NaO5S
Molecular Weight561.37 g/mol
Exact Mass561.02
IUPAC Namesodium 2,2,3,3,4,4,4-heptafluoro-N-(8-hydroxy-7-phenyldiazenyl-6-sulfonaphthalen-2-yl)butanimidate
SMILESO=S(=O)(O)c1cc2ccc(/N=C(\[O-])C(F)(F)C(F)(F)C(F)(F)F)cc2c(O)c1/N=N/c1ccccc1.[Na+]
InChIInChI=1S/C20H12F7N3O5S.Na/c21-18(22,19(23,24)20(25,26)27)17(32)28-12-7-6-10-8-14(36(33,34)35)15(16(31)13(10)9-12)30-29-11-4-2-1-3-5-11;/h1-9,31H,(H,28,32)(H,33,34,35);/q;+1/p-1/b30-29+;
InChIKeyUBVAQVWLARSPKX-BXGDTPBJSA-M
XLogP2.43
TPSA134.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.37
LogP ≤ 52.43
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

4-hydroxy-6-methyl-3-phenyldiazenylnaphthalene-2-sulfonic acid
CID 154602868
4-hydroxy-6-[(8-hydroxy-7-phenyldiazenyl-6-sulfonaphthalen-2-yl)carbamoylamino]-3-phenyldiazenylnaphthalene-2-sulfonic acid
CID 177409198
1-N,3-N-bis[8-hydroxy-7-[(4-methylphenyl)diazenyl]-6-sulfonaphthalen-2-yl]benzene-1,3-dicarboximidic acid
CID 136825525
sodium 4,5-dihydroxy-3-phenyldiazenylnaphthalene-2,7-disulfonic acid
CID 135436511
6-amino-4-hydroxy-3-[[4-[(4-phenyldiazenyl-6-sulfonaphthalen-1-yl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]naphthalene-2-sulfonic acid
CID 4189029
3-[(4-aminophenyl)diazenyl]-6-anilino-4-hydroxynaphthalene-2-sulfonic acid
CID 136917514
disodium;6-[[hydroxy-[4-[C-hydroxy-N-(5-oxido-6-phenyldiazenyl-7-sulfonaphthalen-2-yl)carbonimidoyl]phenyl]methylidene]amino]-2-phenyldiazenyl-3-sulfonaphthalen-1-olate
CID 136825537
6-[(2,4-diaminophenyl)diazenyl]-3-[[4-[(2,4-diaminophenyl)diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 136917429
4-hydroxy-5-nitro-3-phenyldiazenylnaphthalene-2,7-disulfonic acid
CID 136845587
4-amino-5-hydroxy-3-[(4-hydroxyphenyl)diazenyl]-6-phenyldiazenylnaphthalene-2,7-disulfonic acid
CID 136934696
4-amino-5-hydroxy-3,6-bis[[8-hydroxy-6-sulfo-7-[(2-sulfophenyl)diazenyl]naphthalen-2-yl]diazenyl]naphthalene-2,7-disulfonic acid
CID 136503002
6-amino-4-hydroxy-3-[[4-[(4-sulfophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalene-2,7-disulfonic acid
CID 135627073

Frequently Asked Questions

What is the IUPAC name of sodium 2,2,3,3,4,4,4-heptafluoro-N-(8-hydroxy-7-phenyldiazenyl-6-sulfonaphthalen-2-yl)butanimidate?
The IUPAC name of sodium 2,2,3,3,4,4,4-heptafluoro-N-(8-hydroxy-7-phenyldiazenyl-6-sulfonaphthalen-2-yl)butanimidate (CID 136726103) is sodium 2,2,3,3,4,4,4-heptafluoro-N-(8-hydroxy-7-phenyldiazenyl-6-sulfonaphthalen-2-yl)butanimidate.
What is the SMILES notation for sodium 2,2,3,3,4,4,4-heptafluoro-N-(8-hydroxy-7-phenyldiazenyl-6-sulfonaphthalen-2-yl)butanimidate?
The canonical SMILES for sodium 2,2,3,3,4,4,4-heptafluoro-N-(8-hydroxy-7-phenyldiazenyl-6-sulfonaphthalen-2-yl)butanimidate is O=S(=O)(O)c1cc2ccc(/N=C(\[O-])C(F)(F)C(F)(F)C(F)(F)F)cc2c(O)c1/N=N/c1ccccc1.[Na+].
What is the InChIKey of sodium 2,2,3,3,4,4,4-heptafluoro-N-(8-hydroxy-7-phenyldiazenyl-6-sulfonaphthalen-2-yl)butanimidate?
The InChIKey is UBVAQVWLARSPKX-BXGDTPBJSA-M. The full InChI is InChI=1S/C20H12F7N3O5S.Na/c21-18(22,19(23,24)20(25,26)27)17(32)28-12-7-6-10-8-14(36(33,34)35)15(16(31)13(10)9-12)30-29-11-4-2-1-3-5-11;/h1-9,31H,(H,28,32)(H,33,34,35);/q;+1/p-1/b30-29+;.
What are the key properties of sodium 2,2,3,3,4,4,4-heptafluoro-N-(8-hydroxy-7-phenyldiazenyl-6-sulfonaphthalen-2-yl)butanimidate?
sodium 2,2,3,3,4,4,4-heptafluoro-N-(8-hydroxy-7-phenyldiazenyl-6-sulfonaphthalen-2-yl)butanimidate has a molecular weight of 561.37 g/mol, XLogP of 2.43, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2,2,3,3,4,4,4-heptafluoro-N-(8-hydroxy-7-phenyldiazenyl-6-sulfonaphthalen-2-yl)butanimidate is sourced from PubChem (CID 136726103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).