[cyano-(6-imino-4-methoxycyclohexa-2,4-dien-1-yl)methyl] 4-methylbenzenesulfonate

C16H16N2O4S — CID 154419942

IUPAC[cyano-(6-imino-4-methoxycyclohexa-2,4-dien-1-yl)methyl] 4-methylbenzenesulfonate
SMILES[H]/N=C1\C=C(OC)C=CC1C(C#N)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H16N2O4S/c1-11-3-6-13(7-4-11)23(19,20)22-16(10-17)14-8-5-12(21-2)9-15(14)18/h3-9,14,16,18H,1-2H3/b18-15+
InChIKeyBZZDXIQZPMGEBH-OBGWFSINSA-N
MW332.38 g/mol
LogP2.33
Rot. Bonds5

About [cyano-(6-imino-4-methoxycyclohexa-2,4-dien-1-yl)methyl] 4-methylbenzenesulfonate

[cyano-(6-imino-4-methoxycyclohexa-2,4-dien-1-yl)methyl] 4-methylbenzenesulfonate (PubChem CID 154419942) has the molecular formula C16H16N2O4S and a molecular weight of 332.38 g/mol. Its IUPAC name is [cyano-(6-imino-4-methoxycyclohexa-2,4-dien-1-yl)methyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[cyano-(6-imino-4-methoxycyclohexa-2,4-dien-1-yl)methyl] 4-methylbenzenesulfonate
PubChem CID154419942
Molecular FormulaC16H16N2O4S
Molecular Weight332.38 g/mol
Exact Mass332.08
IUPAC Name[cyano-(6-imino-4-methoxycyclohexa-2,4-dien-1-yl)methyl] 4-methylbenzenesulfonate
SMILES[H]/N=C1\C=C(OC)C=CC1C(C#N)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H16N2O4S/c1-11-3-6-13(7-4-11)23(19,20)22-16(10-17)14-8-5-12(21-2)9-15(14)18/h3-9,14,16,18H,1-2H3/b18-15+
InChIKeyBZZDXIQZPMGEBH-OBGWFSINSA-N
XLogP2.33
TPSA100.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [cyano-(6-imino-4-methoxycyclohexa-2,4-dien-1-yl)methyl] 4-methylbenzenesulfonate with MolForge

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Related Compounds

[cyano(cyclobutyl)methyl] 4-methylbenzenesulfonate
CID 155011024
1-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 54380954
methyl 4-methylbenzenesulfonate;zinc
CID 174756808
methyl 4-methylbenzenesulfonate;hydrofluoride
CID 158630886
methyl 4-methylbenzenesulfonate;phosphane
CID 87524862
(2-amino-2-cyanoethyl) 4-methylbenzenesulfonate
CID 14656670
(4-methylphenyl)sulfonyl sulfate
CID 23103740
methyl methanesulfonate;bis(methyl 4-methylbenzenesulfonate)
CID 159322206
[[cyano-(4-methoxyphenyl)methyl]amino] 4-methylbenzenesulfonate
CID 151994611
[(2R,3S)-3-(4-methylphenyl)butan-2-yl] 4-methylbenzenesulfonate
CID 102065222
[(2S)-4-methylpentan-2-yl] 4-methylbenzenesulfonate
CID 126764418
(2-deuterio-3-methylbutan-2-yl) 4-methylbenzenesulfonate
CID 10444469

Frequently Asked Questions

What is the IUPAC name of [cyano-(6-imino-4-methoxycyclohexa-2,4-dien-1-yl)methyl] 4-methylbenzenesulfonate?
The IUPAC name of [cyano-(6-imino-4-methoxycyclohexa-2,4-dien-1-yl)methyl] 4-methylbenzenesulfonate (CID 154419942) is [cyano-(6-imino-4-methoxycyclohexa-2,4-dien-1-yl)methyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [cyano-(6-imino-4-methoxycyclohexa-2,4-dien-1-yl)methyl] 4-methylbenzenesulfonate?
The canonical SMILES for [cyano-(6-imino-4-methoxycyclohexa-2,4-dien-1-yl)methyl] 4-methylbenzenesulfonate is [H]/N=C1\C=C(OC)C=CC1C(C#N)OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [cyano-(6-imino-4-methoxycyclohexa-2,4-dien-1-yl)methyl] 4-methylbenzenesulfonate?
The InChIKey is BZZDXIQZPMGEBH-OBGWFSINSA-N. The full InChI is InChI=1S/C16H16N2O4S/c1-11-3-6-13(7-4-11)23(19,20)22-16(10-17)14-8-5-12(21-2)9-15(14)18/h3-9,14,16,18H,1-2H3/b18-15+.
What are the key properties of [cyano-(6-imino-4-methoxycyclohexa-2,4-dien-1-yl)methyl] 4-methylbenzenesulfonate?
[cyano-(6-imino-4-methoxycyclohexa-2,4-dien-1-yl)methyl] 4-methylbenzenesulfonate has a molecular weight of 332.38 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [cyano-(6-imino-4-methoxycyclohexa-2,4-dien-1-yl)methyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 154419942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).