disodium;5-hydroxy-7-sulfo-6-[(2-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate

C16H10N2Na2O10S3 — CID 136882093

IUPACdisodium;5-hydroxy-7-sulfo-6-[(2-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate
SMILESO=S(=O)([O-])c1ccc2c(O)c(/N=N/c3ccccc3S(=O)(=O)[O-])c(S(=O)(=O)O)cc2c1.[Na+].[Na+]
InChIInChI=1S/C16H12N2O10S3.2Na/c19-16-11-6-5-10(29(20,21)22)7-9(11)8-14(31(26,27)28)15(16)18-17-12-3-1-2-4-13(12)30(23,24)25;;/h1-8,19H,(H,20,21,22)(H,23,24,25)(H,26,27,28);;/q;2*+1/p-2/b18-17+;;
InChIKeyMSBDZBTXXQMFDO-QIKYXUGXSA-L
MW532.44 g/mol
LogP-3.98
Rot. Bonds5

About disodium;5-hydroxy-7-sulfo-6-[(2-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate

disodium;5-hydroxy-7-sulfo-6-[(2-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate (PubChem CID 136882093) has the molecular formula C16H10N2Na2O10S3 and a molecular weight of 532.44 g/mol. Its IUPAC name is disodium;5-hydroxy-7-sulfo-6-[(2-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate.

Molecular Properties

Compound Namedisodium;5-hydroxy-7-sulfo-6-[(2-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate
PubChem CID136882093
Molecular FormulaC16H10N2Na2O10S3
Molecular Weight532.44 g/mol
Exact Mass531.93
IUPAC Namedisodium;5-hydroxy-7-sulfo-6-[(2-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate
SMILESO=S(=O)([O-])c1ccc2c(O)c(/N=N/c3ccccc3S(=O)(=O)[O-])c(S(=O)(=O)O)cc2c1.[Na+].[Na+]
InChIInChI=1S/C16H12N2O10S3.2Na/c19-16-11-6-5-10(29(20,21)22)7-9(11)8-14(31(26,27)28)15(16)18-17-12-3-1-2-4-13(12)30(23,24)25;;/h1-8,19H,(H,20,21,22)(H,23,24,25)(H,26,27,28);;/q;2*+1/p-2/b18-17+;;
InChIKeyMSBDZBTXXQMFDO-QIKYXUGXSA-L
XLogP-3.98
TPSA213.72 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.44
LogP ≤ 5-3.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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

4-hydroxy-3-[(2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 136880360
sodium 6-hydroxy-5-[(2-sulfophenyl)diazenyl]naphthalene-2-sulfonate
CID 136682992
sodium 5-[(2-carboxyphenyl)diazenyl]-6-hydroxy-7-sulfonaphthalene-2-sulfonate
CID 136502137
4-hydroxy-3-[(2-hydroxy-5-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 163411937
tetrasodium;4-[(2-arsonatophenyl)diazenyl]-3-hydroxynaphthalene-2,7-disulfonate
CID 172688639
3-[(5-amino-2-sulfophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
CID 135966889
disodium;7-anilino-4-hydroxy-3-[(4-sulfonatonaphthalen-1-yl)diazenyl]naphthalene-2-sulfonate
CID 135755703
disodium;3-[(2,4-dinitrophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
CID 137140608
3-hydroxy-7-sulfo-4-[(4-sulfonatonaphthalen-1-yl)diazenyl]naphthalene-2-sulfonate
CID 162315735
4-hydroxy-3-[[2-[4-(2-methylbutan-2-yl)phenoxy]phenyl]diazenyl]naphthalene-2,7-disulfonic acid
CID 3022428
3-hydroxy-4-phenyldiazenylnaphthalene-2,7-disulfonate
CID 3947723
6-hydroxy-5-[(2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 135467867

Frequently Asked Questions

What is the IUPAC name of disodium;5-hydroxy-7-sulfo-6-[(2-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate?
The IUPAC name of disodium;5-hydroxy-7-sulfo-6-[(2-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate (CID 136882093) is disodium;5-hydroxy-7-sulfo-6-[(2-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate.
What is the SMILES notation for disodium;5-hydroxy-7-sulfo-6-[(2-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate?
The canonical SMILES for disodium;5-hydroxy-7-sulfo-6-[(2-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate is O=S(=O)([O-])c1ccc2c(O)c(/N=N/c3ccccc3S(=O)(=O)[O-])c(S(=O)(=O)O)cc2c1.[Na+].[Na+].
What is the InChIKey of disodium;5-hydroxy-7-sulfo-6-[(2-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate?
The InChIKey is MSBDZBTXXQMFDO-QIKYXUGXSA-L. The full InChI is InChI=1S/C16H12N2O10S3.2Na/c19-16-11-6-5-10(29(20,21)22)7-9(11)8-14(31(26,27)28)15(16)18-17-12-3-1-2-4-13(12)30(23,24)25;;/h1-8,19H,(H,20,21,22)(H,23,24,25)(H,26,27,28);;/q;2*+1/p-2/b18-17+;;.
What are the key properties of disodium;5-hydroxy-7-sulfo-6-[(2-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate?
disodium;5-hydroxy-7-sulfo-6-[(2-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate has a molecular weight of 532.44 g/mol, XLogP of -3.98, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;5-hydroxy-7-sulfo-6-[(2-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate is sourced from PubChem (CID 136882093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).