CID 170839474

C17H13ClN2NaO4S — CID 170839474

IUPAC—
SMILESCc1c(Cl)cc(S(=O)(=O)O)cc1/N=N/c1ccc(O)c2ccccc12.[Na]
InChIInChI=1S/C17H13ClN2O4S.Na/c1-10-14(18)8-11(25(22,23)24)9-16(10)20-19-15-6-7-17(21)13-5-3-2-4-12(13)15;/h2-9,21H,1H3,(H,22,23,24);/b20-19+;
InChIKeyVKJANAPQXGCZIY-RZLHGTIFSA-N
MW399.81 g/mol
LogP4.79
Rot. Bonds3

About CID 170839474

CID 170839474 (PubChem CID 170839474) has the molecular formula C17H13ClN2NaO4S and a molecular weight of 399.81 g/mol.

Molecular Properties

Compound NameCID 170839474
PubChem CID170839474
Molecular FormulaC17H13ClN2NaO4S
Molecular Weight399.81 g/mol
Exact Mass399.02
IUPAC Name—
SMILESCc1c(Cl)cc(S(=O)(=O)O)cc1/N=N/c1ccc(O)c2ccccc12.[Na]
InChIInChI=1S/C17H13ClN2O4S.Na/c1-10-14(18)8-11(25(22,23)24)9-16(10)20-19-15-6-7-17(21)13-5-3-2-4-12(13)15;/h2-9,21H,1H3,(H,22,23,24);/b20-19+;
InChIKeyVKJANAPQXGCZIY-RZLHGTIFSA-N
XLogP4.79
TPSA99.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.81
LogP ≤ 54.79
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-[(3-chloro-2-methylphenyl)diazenyl]naphthalen-1-ol
CID 4238323
CID 137242223
CID 137242223
8-[(4-hydroxynaphthalen-1-yl)diazenyl]naphthalene-2-sulfonic acid
CID 4189423
7-hydroxy-8-[(4-methylsulfonylnaphthalen-1-yl)diazenyl]naphthalene-1,3-disulfonic acid
CID 136508592
3-chloro-5-[[3-[(4-chloro-2-methoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-4-methylbenzenesulfonic acid
CID 136855163
4-hydroxy-3-[(2-hydroxyphenyl)diazenyl]benzenesulfonic acid
CID 135672570
4-[[2,4-dihydroxy-5-[(4-sulfonaphthalen-1-yl)diazenyl]phenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid
CID 136785108
4-[(2-hydroxynaphthalen-1-yl)diazenyl]-3-methylbenzenesulfonic acid
CID 22117
sodium 5-[(4-hydroxynaphthalen-1-yl)diazenyl]-2-[(E)-2-[4-[(4-hydroxynaphthalen-1-yl)diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 135421920
sodium 2-[(2-hydroxynaphthalen-1-yl)diazenyl]-6-methyl-4-sulfophenolate
CID 170846181
6-hydroxy-4-methylsulfonyl-5-(naphthalen-1-yldiazenyl)naphthalene-2-sulfonic acid
CID 143879514
6-hydroxy-5-[[4-[(2-sulfophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalene-2-sulfonic acid
CID 137281246

Frequently Asked Questions

What is the IUPAC name of CID 170839474?
The IUPAC name of CID 170839474 (CID 170839474) is not available.
What is the SMILES notation for CID 170839474?
The canonical SMILES for CID 170839474 is Cc1c(Cl)cc(S(=O)(=O)O)cc1/N=N/c1ccc(O)c2ccccc12.[Na].
What is the InChIKey of CID 170839474?
The InChIKey is VKJANAPQXGCZIY-RZLHGTIFSA-N. The full InChI is InChI=1S/C17H13ClN2O4S.Na/c1-10-14(18)8-11(25(22,23)24)9-16(10)20-19-15-6-7-17(21)13-5-3-2-4-12(13)15;/h2-9,21H,1H3,(H,22,23,24);/b20-19+;.
What are the key properties of CID 170839474?
CID 170839474 has a molecular weight of 399.81 g/mol, XLogP of 4.79, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170839474 is sourced from PubChem (CID 170839474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).