[(E)-(4-ethenyl-2,3-dihydroinden-1-ylidene)amino] 4-methylbenzenesulfonate

C18H17NO3S — CID 87357979

IUPAC[(E)-(4-ethenyl-2,3-dihydroinden-1-ylidene)amino] 4-methylbenzenesulfonate
SMILESC=Cc1cccc2c1CC/C2=N\OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H17NO3S/c1-3-14-5-4-6-17-16(14)11-12-18(17)19-22-23(20,21)15-9-7-13(2)8-10-15/h3-10H,1,11-12H2,2H3/b19-18+
InChIKeyDEEMDSVTOPACRL-VHEBQXMUSA-N
MW327.41 g/mol
LogP3.69
Rot. Bonds4

About [(E)-(4-ethenyl-2,3-dihydroinden-1-ylidene)amino] 4-methylbenzenesulfonate

[(E)-(4-ethenyl-2,3-dihydroinden-1-ylidene)amino] 4-methylbenzenesulfonate (PubChem CID 87357979) has the molecular formula C18H17NO3S and a molecular weight of 327.41 g/mol. Its IUPAC name is [(E)-(4-ethenyl-2,3-dihydroinden-1-ylidene)amino] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(E)-(4-ethenyl-2,3-dihydroinden-1-ylidene)amino] 4-methylbenzenesulfonate
PubChem CID87357979
Molecular FormulaC18H17NO3S
Molecular Weight327.41 g/mol
Exact Mass327.09
IUPAC Name[(E)-(4-ethenyl-2,3-dihydroinden-1-ylidene)amino] 4-methylbenzenesulfonate
SMILESC=Cc1cccc2c1CC/C2=N\OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H17NO3S/c1-3-14-5-4-6-17-16(14)11-12-18(17)19-22-23(20,21)15-9-7-13(2)8-10-15/h3-10H,1,11-12H2,2H3/b19-18+
InChIKeyDEEMDSVTOPACRL-VHEBQXMUSA-N
XLogP3.69
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[[6,7-bis(ethenyl)-2-methyl-2,3-dihydrothiochromen-4-ylidene]amino] 4-methylbenzenesulfonate
CID 145362674
[(10-oxophenanthren-9-ylidene)amino] 4-methylbenzenesulfonate
CID 73219413
[(Z)-(3-methylcyclopent-2-en-1-ylidene)amino] 4-methylbenzenesulfonate
CID 101195011
[[4-(benzenesulfonyloxyimino)cyclohexa-2,5-dien-1-ylidene]amino] 4-methylbenzenesulfonate
CID 5229184
[(5-methoxy-2-methylcyclohexa-2,4-dien-1-ylidene)amino] 4-methylbenzenesulfonate
CID 173099652
[(E)-6,7-dihydro-5H-2,1,3-benzoxadiazol-4-ylideneamino] 4-methylbenzenesulfonate
CID 5338269
CID 87702131
CID 87702131
4-(4-methylphenyl)sulfonyloxyiminospiro[3H-chromene-2,4'-piperidine]-1'-carboxylic acid
CID 87410394
(4-methylphenyl) N-(4-ethenylphenyl)sulfonyloxyethanimidothioate
CID 123648959
[(Z)-benzo[a]phenalen-7-ylideneamino] 4-ethenylbenzenesulfonate
CID 102121980
2-prop-2-enoxypropyl 4-methylbenzenesulfonate
CID 130148646
(1,3-dioxoisoindol-2-yl) 4-methylbenzenesulfonate;(2,5-dioxopyrrolidin-1-yl) 4-methylbenzenesulfonate
CID 87855756

Frequently Asked Questions

What is the IUPAC name of [(E)-(4-ethenyl-2,3-dihydroinden-1-ylidene)amino] 4-methylbenzenesulfonate?
The IUPAC name of [(E)-(4-ethenyl-2,3-dihydroinden-1-ylidene)amino] 4-methylbenzenesulfonate (CID 87357979) is [(E)-(4-ethenyl-2,3-dihydroinden-1-ylidene)amino] 4-methylbenzenesulfonate.
What is the SMILES notation for [(E)-(4-ethenyl-2,3-dihydroinden-1-ylidene)amino] 4-methylbenzenesulfonate?
The canonical SMILES for [(E)-(4-ethenyl-2,3-dihydroinden-1-ylidene)amino] 4-methylbenzenesulfonate is C=Cc1cccc2c1CC/C2=N\OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [(E)-(4-ethenyl-2,3-dihydroinden-1-ylidene)amino] 4-methylbenzenesulfonate?
The InChIKey is DEEMDSVTOPACRL-VHEBQXMUSA-N. The full InChI is InChI=1S/C18H17NO3S/c1-3-14-5-4-6-17-16(14)11-12-18(17)19-22-23(20,21)15-9-7-13(2)8-10-15/h3-10H,1,11-12H2,2H3/b19-18+.
What are the key properties of [(E)-(4-ethenyl-2,3-dihydroinden-1-ylidene)amino] 4-methylbenzenesulfonate?
[(E)-(4-ethenyl-2,3-dihydroinden-1-ylidene)amino] 4-methylbenzenesulfonate has a molecular weight of 327.41 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(4-ethenyl-2,3-dihydroinden-1-ylidene)amino] 4-methylbenzenesulfonate is sourced from PubChem (CID 87357979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).