methyl 6-(cyclopropen-1-yl)-5-[(4-methylphenyl)diazenyl]naphthalene-2-sulfonate

C21H18N2O3S — CID 143098265

IUPACmethyl 6-(cyclopropen-1-yl)-5-[(4-methylphenyl)diazenyl]naphthalene-2-sulfonate
SMILESCOS(=O)(=O)c1ccc2c(/N=N/c3ccc(C)cc3)c(C3=CC3)ccc2c1
InChIInChI=1S/C21H18N2O3S/c1-14-3-8-17(9-4-14)22-23-21-19(15-5-6-15)11-7-16-13-18(10-12-20(16)21)27(24,25)26-2/h3-5,7-13H,6H2,1-2H3/b23-22+
InChIKeyYXNLBOSAVQCDFL-GHVJWSGMSA-N
MW378.45 g/mol
LogP5.69
Rot. Bonds5

About methyl 6-(cyclopropen-1-yl)-5-[(4-methylphenyl)diazenyl]naphthalene-2-sulfonate

methyl 6-(cyclopropen-1-yl)-5-[(4-methylphenyl)diazenyl]naphthalene-2-sulfonate (PubChem CID 143098265) has the molecular formula C21H18N2O3S and a molecular weight of 378.45 g/mol. Its IUPAC name is methyl 6-(cyclopropen-1-yl)-5-[(4-methylphenyl)diazenyl]naphthalene-2-sulfonate.

Molecular Properties

Compound Namemethyl 6-(cyclopropen-1-yl)-5-[(4-methylphenyl)diazenyl]naphthalene-2-sulfonate
PubChem CID143098265
Molecular FormulaC21H18N2O3S
Molecular Weight378.45 g/mol
Exact Mass378.10
IUPAC Namemethyl 6-(cyclopropen-1-yl)-5-[(4-methylphenyl)diazenyl]naphthalene-2-sulfonate
SMILESCOS(=O)(=O)c1ccc2c(/N=N/c3ccc(C)cc3)c(C3=CC3)ccc2c1
InChIInChI=1S/C21H18N2O3S/c1-14-3-8-17(9-4-14)22-23-21-19(15-5-6-15)11-7-16-13-18(10-12-20(16)21)27(24,25)26-2/h3-5,7-13H,6H2,1-2H3/b23-22+
InChIKeyYXNLBOSAVQCDFL-GHVJWSGMSA-N
XLogP5.69
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.45
LogP ≤ 55.69
H-Bond Donors ≤ 50
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_1', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[(6-methylnaphthalen-1-yl)diazenyl]benzenesulfonate
CID 23591280
methyl 6-methylnaphthalene-2-sulfonate
CID 101111367
6-hydroxy-5-[[4-[4-[(2-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]-2-methylphenyl]-3-methylphenyl]diazenyl]naphthalene-2-sulfonic acid
CID 136714884
methyl 4-methylbenzenesulfonate;hydrofluoride
CID 158630886
methyl 4-methylbenzenesulfonate;phosphane
CID 87524862
methyl 4-methylbenzenesulfonate;zinc
CID 174756808
4-hydroxy-3-[[3-methyl-4-[2-methyl-4-[[4-(4-methylphenyl)sulfonyloxyphenyl]diazenyl]phenyl]phenyl]diazenyl]naphthalene-2,7-disulfonic acid
CID 22832
dimethyl 6-[(7-methoxysulfonyl-4-phenyldiazenylnaphthalen-1-yl)diazenyl]naphthalene-1,3-disulfonate
CID 58234116
disodium;3-amino-4-[[4-[4-[[4-(4-methylphenyl)sulfonyloxyphenyl]diazenyl]phenyl]phenyl]diazenyl]naphthalene-2,7-disulfonate
CID 17063
3-hydroxy-7-methoxysulfonyl-4-[(4-sulfonaphthalen-1-yl)diazenyl]naphthalene-2-sulfonic acid
CID 136594043
methyl methanesulfonate;bis(methyl 4-methylbenzenesulfonate)
CID 159322206
dilithium;5-[(4-methylphenyl)diazenyl]-8-[(4-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate
CID 59248222

Frequently Asked Questions

What is the IUPAC name of methyl 6-(cyclopropen-1-yl)-5-[(4-methylphenyl)diazenyl]naphthalene-2-sulfonate?
The IUPAC name of methyl 6-(cyclopropen-1-yl)-5-[(4-methylphenyl)diazenyl]naphthalene-2-sulfonate (CID 143098265) is methyl 6-(cyclopropen-1-yl)-5-[(4-methylphenyl)diazenyl]naphthalene-2-sulfonate.
What is the SMILES notation for methyl 6-(cyclopropen-1-yl)-5-[(4-methylphenyl)diazenyl]naphthalene-2-sulfonate?
The canonical SMILES for methyl 6-(cyclopropen-1-yl)-5-[(4-methylphenyl)diazenyl]naphthalene-2-sulfonate is COS(=O)(=O)c1ccc2c(/N=N/c3ccc(C)cc3)c(C3=CC3)ccc2c1.
What is the InChIKey of methyl 6-(cyclopropen-1-yl)-5-[(4-methylphenyl)diazenyl]naphthalene-2-sulfonate?
The InChIKey is YXNLBOSAVQCDFL-GHVJWSGMSA-N. The full InChI is InChI=1S/C21H18N2O3S/c1-14-3-8-17(9-4-14)22-23-21-19(15-5-6-15)11-7-16-13-18(10-12-20(16)21)27(24,25)26-2/h3-5,7-13H,6H2,1-2H3/b23-22+.
What are the key properties of methyl 6-(cyclopropen-1-yl)-5-[(4-methylphenyl)diazenyl]naphthalene-2-sulfonate?
methyl 6-(cyclopropen-1-yl)-5-[(4-methylphenyl)diazenyl]naphthalene-2-sulfonate has a molecular weight of 378.45 g/mol, XLogP of 5.69, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(cyclopropen-1-yl)-5-[(4-methylphenyl)diazenyl]naphthalene-2-sulfonate is sourced from PubChem (CID 143098265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).