5-chloro-2-[(2-hydroxynaphthalen-1-yl)diazenyl]-4-methylbenzenesulfonate

C34H24Cl2N4O8S2-2 — CID 139595511

IUPAC5-chloro-2-[(2-hydroxynaphthalen-1-yl)diazenyl]-4-methylbenzenesulfonate
SMILESCc1cc(/N=N/c2c(O)ccc3ccccc23)c(S(=O)(=O)[O-])cc1Cl.Cc1cc(/N=N/c2c(O)ccc3ccccc23)c(S(=O)(=O)[O-])cc1Cl
InChIInChI=1S/2C17H13ClN2O4S/c2*1-10-8-14(16(9-13(10)18)25(22,23)24)19-20-17-12-5-3-2-4-11(12)6-7-15(17)21/h2*2-9,21H,1H3,(H,22,23,24)/p-2/b2*20-19+
InChIKeyYAVRYOFZKIKWIL-HQNBDFGLSA-L
MW751.63 g/mol
LogP9.65
Rot. Bonds6

About 5-chloro-2-[(2-hydroxynaphthalen-1-yl)diazenyl]-4-methylbenzenesulfonate

5-chloro-2-[(2-hydroxynaphthalen-1-yl)diazenyl]-4-methylbenzenesulfonate (PubChem CID 139595511) has the molecular formula C34H24Cl2N4O8S2-2 and a molecular weight of 751.63 g/mol. Its IUPAC name is 5-chloro-2-[(2-hydroxynaphthalen-1-yl)diazenyl]-4-methylbenzenesulfonate.

Molecular Properties

Compound Name5-chloro-2-[(2-hydroxynaphthalen-1-yl)diazenyl]-4-methylbenzenesulfonate
PubChem CID139595511
Molecular FormulaC34H24Cl2N4O8S2-2
Molecular Weight751.63 g/mol
Exact Mass750.04
IUPAC Name5-chloro-2-[(2-hydroxynaphthalen-1-yl)diazenyl]-4-methylbenzenesulfonate
SMILESCc1cc(/N=N/c2c(O)ccc3ccccc23)c(S(=O)(=O)[O-])cc1Cl.Cc1cc(/N=N/c2c(O)ccc3ccccc23)c(S(=O)(=O)[O-])cc1Cl
InChIInChI=1S/2C17H13ClN2O4S/c2*1-10-8-14(16(9-13(10)18)25(22,23)24)19-20-17-12-5-3-2-4-11(12)6-7-15(17)21/h2*2-9,21H,1H3,(H,22,23,24)/p-2/b2*20-19+
InChIKeyYAVRYOFZKIKWIL-HQNBDFGLSA-L
XLogP9.65
TPSA204.30 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500751.63
LogP ≤ 59.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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'}

Analyze 5-chloro-2-[(2-hydroxynaphthalen-1-yl)diazenyl]-4-methylbenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

strontium bis(5-chloro-2-[(2-hydroxynaphthalen-1-yl)diazenyl]-4-methylbenzenesulfonic acid)
CID 137216273
barium(2+);bis(4-chloro-2-[(2-hydroxynaphthalen-1-yl)diazenyl]-5-methylbenzenesulfonic acid)
CID 165415560
CID 135853525
CID 135853525
sodium 1-[(4-chloro-5-methyl-2-sulfophenyl)diazenyl]naphthalen-2-olate
CID 102269573
5-[(2-hydroxynaphthalen-1-yl)diazenyl]-4-methyl-2-[(2-methyl-5-sulfophenyl)diazenyl]benzenesulfonic acid
CID 2748965
disodium;2-[(2-hydroxynaphthalen-1-yl)diazenyl]-5-[(4-sulfonatophenyl)diazenyl]benzenesulfonate
CID 20170
4-[(2-hydroxynaphthalen-1-yl)diazenyl]-3-methylbenzenesulfonic acid
CID 22117
barium(2+);2-[(2-hydroxynaphthalen-1-yl)diazenyl]-5-methylbenzenesulfonic acid;5-methyl-2-[(2-oxidonaphthalen-1-yl)diazenyl]benzenesulfonate
CID 136694057
disodium;2-[(2-hydroxynaphthalen-1-yl)diazenyl]naphthalene-1,5-disulfonate
CID 3034835
calcium;disodium;bis(4-carboxy-5-chloro-2-[(2-oxidonaphthalen-1-yl)diazenyl]benzenesulfonate)
CID 135565416
2-chloro-5-[[4-hydroxy-5-[(2-hydroxynaphthalen-1-yl)diazenyl]-2-methylphenyl]diazenyl]benzenesulfonic acid
CID 170843268
sodium 5-[(2-hydroxynaphthalen-1-yl)diazenyl]naphthalene-2-sulfonate
CID 135488958

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(2-hydroxynaphthalen-1-yl)diazenyl]-4-methylbenzenesulfonate?
The IUPAC name of 5-chloro-2-[(2-hydroxynaphthalen-1-yl)diazenyl]-4-methylbenzenesulfonate (CID 139595511) is 5-chloro-2-[(2-hydroxynaphthalen-1-yl)diazenyl]-4-methylbenzenesulfonate.
What is the SMILES notation for 5-chloro-2-[(2-hydroxynaphthalen-1-yl)diazenyl]-4-methylbenzenesulfonate?
The canonical SMILES for 5-chloro-2-[(2-hydroxynaphthalen-1-yl)diazenyl]-4-methylbenzenesulfonate is Cc1cc(/N=N/c2c(O)ccc3ccccc23)c(S(=O)(=O)[O-])cc1Cl.Cc1cc(/N=N/c2c(O)ccc3ccccc23)c(S(=O)(=O)[O-])cc1Cl.
What is the InChIKey of 5-chloro-2-[(2-hydroxynaphthalen-1-yl)diazenyl]-4-methylbenzenesulfonate?
The InChIKey is YAVRYOFZKIKWIL-HQNBDFGLSA-L. The full InChI is InChI=1S/2C17H13ClN2O4S/c2*1-10-8-14(16(9-13(10)18)25(22,23)24)19-20-17-12-5-3-2-4-11(12)6-7-15(17)21/h2*2-9,21H,1H3,(H,22,23,24)/p-2/b2*20-19+.
What are the key properties of 5-chloro-2-[(2-hydroxynaphthalen-1-yl)diazenyl]-4-methylbenzenesulfonate?
5-chloro-2-[(2-hydroxynaphthalen-1-yl)diazenyl]-4-methylbenzenesulfonate has a molecular weight of 751.63 g/mol, XLogP of 9.65, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(2-hydroxynaphthalen-1-yl)diazenyl]-4-methylbenzenesulfonate is sourced from PubChem (CID 139595511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).