[6-(dimethylamino)-7-oxo-3-propan-2-ylcyclohepta-1,3,5-trien-1-yl] 4-methylbenzenesulfonate

C19H23NO4S — CID 102370795

IUPAC[6-(dimethylamino)-7-oxo-3-propan-2-ylcyclohepta-1,3,5-trien-1-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2cc(C(C)C)ccc(N(C)C)c2=O)cc1
InChIInChI=1S/C19H23NO4S/c1-13(2)15-8-11-17(20(4)5)19(21)18(12-15)24-25(22,23)16-9-6-14(3)7-10-16/h6-13H,1-5H3
InChIKeyJCAOXNJNEGPIBY-UHFFFAOYSA-N
MW361.46 g/mol
LogP3.31
Rot. Bonds5

About [6-(dimethylamino)-7-oxo-3-propan-2-ylcyclohepta-1,3,5-trien-1-yl] 4-methylbenzenesulfonate

[6-(dimethylamino)-7-oxo-3-propan-2-ylcyclohepta-1,3,5-trien-1-yl] 4-methylbenzenesulfonate (PubChem CID 102370795) has the molecular formula C19H23NO4S and a molecular weight of 361.46 g/mol. Its IUPAC name is [6-(dimethylamino)-7-oxo-3-propan-2-ylcyclohepta-1,3,5-trien-1-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[6-(dimethylamino)-7-oxo-3-propan-2-ylcyclohepta-1,3,5-trien-1-yl] 4-methylbenzenesulfonate
PubChem CID102370795
Molecular FormulaC19H23NO4S
Molecular Weight361.46 g/mol
Exact Mass361.13
IUPAC Name[6-(dimethylamino)-7-oxo-3-propan-2-ylcyclohepta-1,3,5-trien-1-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2cc(C(C)C)ccc(N(C)C)c2=O)cc1
InChIInChI=1S/C19H23NO4S/c1-13(2)15-8-11-17(20(4)5)19(21)18(12-15)24-25(22,23)16-9-6-14(3)7-10-16/h6-13H,1-5H3
InChIKeyJCAOXNJNEGPIBY-UHFFFAOYSA-N
XLogP3.31
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.46
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[6-(methylamino)-7-oxo-3-propan-2-ylcyclohepta-1,3,5-trien-1-yl] benzenesulfonate
CID 102239309
[2-[1-(dimethylamino)ethyl]phenyl] 4-methylbenzenesulfonate
CID 23034325
(2-nitro-5-propan-2-ylphenyl) benzenesulfonate
CID 168729041
1-methyl-4-(4-propan-2-ylphenyl)sulfonylbenzene
CID 12648459
(6-methoxy-7-oxocyclohepta-1,3,5-trien-1-yl) 4-methylbenzenesulfonate
CID 101078205
bis[4-(dimethylamino)phenyl]methyl 4-methylbenzenesulfonate
CID 88686253
(2-butan-2-ylphenyl) 4-methylbenzenesulfonate
CID 23034176
[(2R,3S)-3-(4-methylphenyl)butan-2-yl] 4-methylbenzenesulfonate
CID 102065222
[4-[1-[bis(benzenesulfonyl)amino]ethyl]phenyl] 4-methylbenzenesulfonate
CID 102414473
methyl 2-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate
CID 87296864
[3-(1-methoxyethyl)phenyl] 4-methylbenzenesulfonate
CID 87298184
[2-(dihydroxymethyl)phenyl] 4-propan-2-ylbenzenesulfonate
CID 18725186

Frequently Asked Questions

What is the IUPAC name of [6-(dimethylamino)-7-oxo-3-propan-2-ylcyclohepta-1,3,5-trien-1-yl] 4-methylbenzenesulfonate?
The IUPAC name of [6-(dimethylamino)-7-oxo-3-propan-2-ylcyclohepta-1,3,5-trien-1-yl] 4-methylbenzenesulfonate (CID 102370795) is [6-(dimethylamino)-7-oxo-3-propan-2-ylcyclohepta-1,3,5-trien-1-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [6-(dimethylamino)-7-oxo-3-propan-2-ylcyclohepta-1,3,5-trien-1-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [6-(dimethylamino)-7-oxo-3-propan-2-ylcyclohepta-1,3,5-trien-1-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2cc(C(C)C)ccc(N(C)C)c2=O)cc1.
What is the InChIKey of [6-(dimethylamino)-7-oxo-3-propan-2-ylcyclohepta-1,3,5-trien-1-yl] 4-methylbenzenesulfonate?
The InChIKey is JCAOXNJNEGPIBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO4S/c1-13(2)15-8-11-17(20(4)5)19(21)18(12-15)24-25(22,23)16-9-6-14(3)7-10-16/h6-13H,1-5H3.
What are the key properties of [6-(dimethylamino)-7-oxo-3-propan-2-ylcyclohepta-1,3,5-trien-1-yl] 4-methylbenzenesulfonate?
[6-(dimethylamino)-7-oxo-3-propan-2-ylcyclohepta-1,3,5-trien-1-yl] 4-methylbenzenesulfonate has a molecular weight of 361.46 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(dimethylamino)-7-oxo-3-propan-2-ylcyclohepta-1,3,5-trien-1-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 102370795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).