CID 137242223

C20H14N2NaO4S — CID 137242223

IUPAC—
SMILESO=S(=O)(O)c1ccc(/N=N/c2ccc(O)c3ccccc23)c2ccccc12.[Na]
InChIInChI=1S/C20H14N2O4S.Na/c23-19-11-9-17(13-5-1-3-7-15(13)19)21-22-18-10-12-20(27(24,25)26)16-8-4-2-6-14(16)18;/h1-12,23H,(H,24,25,26);/b22-21+;
InChIKeyFTBVAQMEUKOLEC-QUABFQRHSA-N
MW401.40 g/mol
LogP4.98
Rot. Bonds3

About CID 137242223

CID 137242223 (PubChem CID 137242223) has the molecular formula C20H14N2NaO4S and a molecular weight of 401.40 g/mol.

Molecular Properties

Compound NameCID 137242223
PubChem CID137242223
Molecular FormulaC20H14N2NaO4S
Molecular Weight401.40 g/mol
Exact Mass401.06
IUPAC Name—
SMILESO=S(=O)(O)c1ccc(/N=N/c2ccc(O)c3ccccc23)c2ccccc12.[Na]
InChIInChI=1S/C20H14N2O4S.Na/c23-19-11-9-17(13-5-1-3-7-15(13)19)21-22-18-10-12-20(27(24,25)26)16-8-4-2-6-14(16)18;/h1-12,23H,(H,24,25,26);/b22-21+;
InChIKeyFTBVAQMEUKOLEC-QUABFQRHSA-N
XLogP4.98
TPSA99.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.40
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-hydroxynaphthalene-1-sulfonic acid
CID 6791
4-[(4-hydroxy-3-propan-2-ylphenyl)diazenyl]naphthalene-1-sulfonic acid
CID 135600701
4-[[2,4-dihydroxy-5-[(4-sulfonaphthalen-1-yl)diazenyl]phenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid
CID 136785108
8-[(4-hydroxynaphthalen-1-yl)diazenyl]naphthalene-2-sulfonic acid
CID 4189423
sodium 5-[(4-hydroxynaphthalen-1-yl)diazenyl]-2-[(E)-2-[4-[(4-hydroxynaphthalen-1-yl)diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 135421920
4,5-dihydroxy-3-[(4-sulfonaphthalen-1-yl)diazenyl]naphthalene-2,7-disulfonic acid
CID 4147930
4-[(1-sulfinooxynaphthalen-2-yl)diazenyl]naphthalene-1-sulfonic acid
CID 175468224
CID 170839474
CID 170839474
sodium 3-hydroxy-4-[(4-sulfonaphthalen-1-yl)diazenyl]naphthalene-2,7-disulfonic acid
CID 135436497
4-hydroxynaphthalene-1-sulfonic acid;phenylmethanamine
CID 173118162
7-hydroxy-8-[(4-methylsulfonylnaphthalen-1-yl)diazenyl]naphthalene-1,3-disulfonic acid
CID 136508592
sodium;hydride;3-hydroxy-4-[(4-sulfonaphthalen-1-yl)diazenyl]naphthalene-2,7-disulfonic acid
CID 173363893

Frequently Asked Questions

What is the IUPAC name of CID 137242223?
The IUPAC name of CID 137242223 (CID 137242223) is not available.
What is the SMILES notation for CID 137242223?
The canonical SMILES for CID 137242223 is O=S(=O)(O)c1ccc(/N=N/c2ccc(O)c3ccccc23)c2ccccc12.[Na].
What is the InChIKey of CID 137242223?
The InChIKey is FTBVAQMEUKOLEC-QUABFQRHSA-N. The full InChI is InChI=1S/C20H14N2O4S.Na/c23-19-11-9-17(13-5-1-3-7-15(13)19)21-22-18-10-12-20(27(24,25)26)16-8-4-2-6-14(16)18;/h1-12,23H,(H,24,25,26);/b22-21+;.
What are the key properties of CID 137242223?
CID 137242223 has a molecular weight of 401.40 g/mol, XLogP of 4.98, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 137242223 is sourced from PubChem (CID 137242223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).