strontium 2-[(3-carboxy-2-oxidonaphthalen-1-yl)diazenyl]-5-chloro-4-ethylbenzenesulfonate

C19H13ClN2O6SSr — CID 135666449

IUPACstrontium 2-[(3-carboxy-2-oxidonaphthalen-1-yl)diazenyl]-5-chloro-4-ethylbenzenesulfonate
SMILESCCc1cc(/N=N/c2c([O-])c(C(=O)O)cc3ccccc23)c(S(=O)(=O)[O-])cc1Cl.[Sr+2]
InChIInChI=1S/C19H15ClN2O6S.Sr/c1-2-10-8-15(16(9-14(10)20)29(26,27)28)21-22-17-12-6-4-3-5-11(12)7-13(18(17)23)19(24)25;/h3-9,23H,2H2,1H3,(H,24,25)(H,26,27,28);/q;+2/p-2/b22-21+;
InChIKeyWMPTVIKQGYCBFP-QUABFQRHSA-L
MW520.46 g/mol
LogP3.77
Rot. Bonds5

About strontium 2-[(3-carboxy-2-oxidonaphthalen-1-yl)diazenyl]-5-chloro-4-ethylbenzenesulfonate

strontium 2-[(3-carboxy-2-oxidonaphthalen-1-yl)diazenyl]-5-chloro-4-ethylbenzenesulfonate (PubChem CID 135666449) has the molecular formula C19H13ClN2O6SSr and a molecular weight of 520.46 g/mol. Its IUPAC name is strontium 2-[(3-carboxy-2-oxidonaphthalen-1-yl)diazenyl]-5-chloro-4-ethylbenzenesulfonate.

Molecular Properties

Compound Namestrontium 2-[(3-carboxy-2-oxidonaphthalen-1-yl)diazenyl]-5-chloro-4-ethylbenzenesulfonate
PubChem CID135666449
Molecular FormulaC19H13ClN2O6SSr
Molecular Weight520.46 g/mol
Exact Mass519.92
IUPAC Namestrontium 2-[(3-carboxy-2-oxidonaphthalen-1-yl)diazenyl]-5-chloro-4-ethylbenzenesulfonate
SMILESCCc1cc(/N=N/c2c([O-])c(C(=O)O)cc3ccccc23)c(S(=O)(=O)[O-])cc1Cl.[Sr+2]
InChIInChI=1S/C19H15ClN2O6S.Sr/c1-2-10-8-15(16(9-14(10)20)29(26,27)28)21-22-17-12-6-4-3-5-11(12)7-13(18(17)23)19(24)25;/h3-9,23H,2H2,1H3,(H,24,25)(H,26,27,28);/q;+2/p-2/b22-21+;
InChIKeyWMPTVIKQGYCBFP-QUABFQRHSA-L
XLogP3.77
TPSA142.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.46
LogP ≤ 53.77
H-Bond Donors ≤ 51
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 135853525
CID 135853525
bis(2-[(3-carboxy-2-oxidonaphthalen-1-yl)diazenyl]-5-methylbenzenesulfonate);methane
CID 167712727
calcium;disodium;bis(4-carboxy-5-chloro-2-[(2-oxidonaphthalen-1-yl)diazenyl]benzenesulfonate)
CID 135565416
calcium 2-[(3-carboxy-2-oxidonaphthalen-1-yl)diazenyl]naphthalene-1-sulfonate
CID 135487685
calcium [2-[(3-carboxy-2-oxidonaphthalen-1-yl)diazenyl]naphthalen-1-yl]methanesulfonate
CID 135666507
5-chloro-2-[(2-hydroxynaphthalen-1-yl)diazenyl]-4-methylbenzenesulfonate
CID 139595511
CID 135853722
CID 135853722
calcium;4-[(2-chloro-3-sulfophenyl)diazenyl]-3-hydroxynaphthalene-2-carboxylic acid;4-[(2-chloro-3-sulfophenyl)diazenyl]-3-oxidonaphthalene-2-carboxylate
CID 136714496
copper bis(3-carboxy-1-phenyldiazenylnaphthalen-2-olate)
CID 175731451
5-[(4-chloro-5-ethyl-2-sulfophenyl)diazenyl]-6-hydroxynaphthalene-2-sulfonic acid
CID 135565739
barium(2+);4-chloro-5-ethyl-2-[[2-hydroxy-3-[(2-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]benzenesulfonic acid;4-[(5-chloro-4-ethyl-2-sulfophenyl)diazenyl]-N-(2-methoxyphenyl)-3-oxidonaphthalene-2-carboximidate
CID 136708042
barium(2+);4-chloro-5-[[3-[(4-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-2-ethylbenzenesulfonic acid;4-chloro-5-[[3-[(4-ethoxyphenyl)carbamoyl]-2-oxidonaphthalen-1-yl]diazenyl]-2-ethylbenzenesulfonate
CID 136708514

Frequently Asked Questions

What is the IUPAC name of strontium 2-[(3-carboxy-2-oxidonaphthalen-1-yl)diazenyl]-5-chloro-4-ethylbenzenesulfonate?
The IUPAC name of strontium 2-[(3-carboxy-2-oxidonaphthalen-1-yl)diazenyl]-5-chloro-4-ethylbenzenesulfonate (CID 135666449) is strontium 2-[(3-carboxy-2-oxidonaphthalen-1-yl)diazenyl]-5-chloro-4-ethylbenzenesulfonate.
What is the SMILES notation for strontium 2-[(3-carboxy-2-oxidonaphthalen-1-yl)diazenyl]-5-chloro-4-ethylbenzenesulfonate?
The canonical SMILES for strontium 2-[(3-carboxy-2-oxidonaphthalen-1-yl)diazenyl]-5-chloro-4-ethylbenzenesulfonate is CCc1cc(/N=N/c2c([O-])c(C(=O)O)cc3ccccc23)c(S(=O)(=O)[O-])cc1Cl.[Sr+2].
What is the InChIKey of strontium 2-[(3-carboxy-2-oxidonaphthalen-1-yl)diazenyl]-5-chloro-4-ethylbenzenesulfonate?
The InChIKey is WMPTVIKQGYCBFP-QUABFQRHSA-L. The full InChI is InChI=1S/C19H15ClN2O6S.Sr/c1-2-10-8-15(16(9-14(10)20)29(26,27)28)21-22-17-12-6-4-3-5-11(12)7-13(18(17)23)19(24)25;/h3-9,23H,2H2,1H3,(H,24,25)(H,26,27,28);/q;+2/p-2/b22-21+;.
What are the key properties of strontium 2-[(3-carboxy-2-oxidonaphthalen-1-yl)diazenyl]-5-chloro-4-ethylbenzenesulfonate?
strontium 2-[(3-carboxy-2-oxidonaphthalen-1-yl)diazenyl]-5-chloro-4-ethylbenzenesulfonate has a molecular weight of 520.46 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for strontium 2-[(3-carboxy-2-oxidonaphthalen-1-yl)diazenyl]-5-chloro-4-ethylbenzenesulfonate is sourced from PubChem (CID 135666449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).