5-[(4-chloro-5-ethyl-2-sulfophenyl)diazenyl]-6-hydroxynaphthalene-2-sulfonic acid

C18H15ClN2O7S2 — CID 135565739

IUPAC5-[(4-chloro-5-ethyl-2-sulfophenyl)diazenyl]-6-hydroxynaphthalene-2-sulfonic acid
SMILESCCc1cc(/N=N/c2c(O)ccc3cc(S(=O)(=O)O)ccc23)c(S(=O)(=O)O)cc1Cl
InChIInChI=1S/C18H15ClN2O7S2/c1-2-10-8-15(17(9-14(10)19)30(26,27)28)20-21-18-13-5-4-12(29(23,24)25)7-11(13)3-6-16(18)22/h3-9,22H,2H2,1H3,(H,23,24,25)(H,26,27,28)/b21-20+
InChIKeyBTHAHRKSJDKOHV-QZQOTICOSA-N
MW470.91 g/mol
LogP4.67
Rot. Bonds5

About 5-[(4-chloro-5-ethyl-2-sulfophenyl)diazenyl]-6-hydroxynaphthalene-2-sulfonic acid

5-[(4-chloro-5-ethyl-2-sulfophenyl)diazenyl]-6-hydroxynaphthalene-2-sulfonic acid (PubChem CID 135565739) has the molecular formula C18H15ClN2O7S2 and a molecular weight of 470.91 g/mol. Its IUPAC name is 5-[(4-chloro-5-ethyl-2-sulfophenyl)diazenyl]-6-hydroxynaphthalene-2-sulfonic acid.

Molecular Properties

Compound Name5-[(4-chloro-5-ethyl-2-sulfophenyl)diazenyl]-6-hydroxynaphthalene-2-sulfonic acid
PubChem CID135565739
Molecular FormulaC18H15ClN2O7S2
Molecular Weight470.91 g/mol
Exact Mass470.00
IUPAC Name5-[(4-chloro-5-ethyl-2-sulfophenyl)diazenyl]-6-hydroxynaphthalene-2-sulfonic acid
SMILESCCc1cc(/N=N/c2c(O)ccc3cc(S(=O)(=O)O)ccc23)c(S(=O)(=O)O)cc1Cl
InChIInChI=1S/C18H15ClN2O7S2/c1-2-10-8-15(17(9-14(10)19)30(26,27)28)20-21-18-13-5-4-12(29(23,24)25)7-11(13)3-6-16(18)22/h3-9,22H,2H2,1H3,(H,23,24,25)(H,26,27,28)/b21-20+
InChIKeyBTHAHRKSJDKOHV-QZQOTICOSA-N
XLogP4.67
TPSA153.69 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.91
LogP ≤ 54.67
H-Bond Donors ≤ 53
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

CID 137235039
CID 137235039
6-hydroxy-5-[(2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 135467867
strontium bis(5-chloro-2-[(2-hydroxynaphthalen-1-yl)diazenyl]-4-methylbenzenesulfonic acid)
CID 137216273
SODIUM 5-(4-CL-PH-AZO)-6-HO-NAPHTHALENE-2-SULFONATE(ACID ORANGE 31 C.I. 15995)
CID 137228287
barium(2+);bis(4-chloro-2-[(2-hydroxynaphthalen-1-yl)diazenyl]-5-methylbenzenesulfonic acid)
CID 165415560
5-[(2-hydroxynaphthalen-1-yl)diazenyl]-4-methyl-2-[(2-methyl-5-sulfophenyl)diazenyl]benzenesulfonic acid
CID 2748965
6-hydroxy-5-[[4-[(2-sulfophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalene-2-sulfonic acid
CID 137281246
sodium 5-[(2,4-dimethylphenyl)diazenyl]-6-hydroxynaphthalene-2-sulfonic acid
CID 135422001
CID 156592243
CID 156592243
4-[(6-ethyl-2-hydroxynaphthalen-1-yl)diazenyl]benzenesulfonic acid
CID 136794691
sodium 6-hydroxy-5-[(2-methoxyphenyl)diazenyl]naphthalene-2-sulfonic acid
CID 135421994
4-[(5-chloro-2-hydroxyphenyl)diazenyl]-3-hydroxynaphthalene-2,7-disulfonic acid
CID 136857527

Frequently Asked Questions

What is the IUPAC name of 5-[(4-chloro-5-ethyl-2-sulfophenyl)diazenyl]-6-hydroxynaphthalene-2-sulfonic acid?
The IUPAC name of 5-[(4-chloro-5-ethyl-2-sulfophenyl)diazenyl]-6-hydroxynaphthalene-2-sulfonic acid (CID 135565739) is 5-[(4-chloro-5-ethyl-2-sulfophenyl)diazenyl]-6-hydroxynaphthalene-2-sulfonic acid.
What is the SMILES notation for 5-[(4-chloro-5-ethyl-2-sulfophenyl)diazenyl]-6-hydroxynaphthalene-2-sulfonic acid?
The canonical SMILES for 5-[(4-chloro-5-ethyl-2-sulfophenyl)diazenyl]-6-hydroxynaphthalene-2-sulfonic acid is CCc1cc(/N=N/c2c(O)ccc3cc(S(=O)(=O)O)ccc23)c(S(=O)(=O)O)cc1Cl.
What is the InChIKey of 5-[(4-chloro-5-ethyl-2-sulfophenyl)diazenyl]-6-hydroxynaphthalene-2-sulfonic acid?
The InChIKey is BTHAHRKSJDKOHV-QZQOTICOSA-N. The full InChI is InChI=1S/C18H15ClN2O7S2/c1-2-10-8-15(17(9-14(10)19)30(26,27)28)20-21-18-13-5-4-12(29(23,24)25)7-11(13)3-6-16(18)22/h3-9,22H,2H2,1H3,(H,23,24,25)(H,26,27,28)/b21-20+.
What are the key properties of 5-[(4-chloro-5-ethyl-2-sulfophenyl)diazenyl]-6-hydroxynaphthalene-2-sulfonic acid?
5-[(4-chloro-5-ethyl-2-sulfophenyl)diazenyl]-6-hydroxynaphthalene-2-sulfonic acid has a molecular weight of 470.91 g/mol, XLogP of 4.67, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chloro-5-ethyl-2-sulfophenyl)diazenyl]-6-hydroxynaphthalene-2-sulfonic acid is sourced from PubChem (CID 135565739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).