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

C18H20O4S — CID 622624

IUPAC(6-methyl-7-oxo-3-propan-2-ylcyclohepta-1,3,5-trien-1-yl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2cc(C(C)C)ccc(C)c2=O)cc1
InChIInChI=1S/C18H20O4S/c1-12(2)15-8-7-14(4)18(19)17(11-15)22-23(20,21)16-9-5-13(3)6-10-16/h5-12H,1-4H3
InChIKeyDKFSHVFGOOBXQJ-UHFFFAOYSA-N
MW332.42 g/mol
LogP3.55
Rot. Bonds4

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

(6-methyl-7-oxo-3-propan-2-ylcyclohepta-1,3,5-trien-1-yl) 4-methylbenzenesulfonate (PubChem CID 622624) has the molecular formula C18H20O4S and a molecular weight of 332.42 g/mol. Its IUPAC name is (6-methyl-7-oxo-3-propan-2-ylcyclohepta-1,3,5-trien-1-yl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(6-methyl-7-oxo-3-propan-2-ylcyclohepta-1,3,5-trien-1-yl) 4-methylbenzenesulfonate
PubChem CID622624
Molecular FormulaC18H20O4S
Molecular Weight332.42 g/mol
Exact Mass332.11
IUPAC Name(6-methyl-7-oxo-3-propan-2-ylcyclohepta-1,3,5-trien-1-yl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2cc(C(C)C)ccc(C)c2=O)cc1
InChIInChI=1S/C18H20O4S/c1-12(2)15-8-7-14(4)18(19)17(11-15)22-23(20,21)16-9-5-13(3)6-10-16/h5-12H,1-4H3
InChIKeyDKFSHVFGOOBXQJ-UHFFFAOYSA-N
XLogP3.55
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.42
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 562886
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[4-(4-Methylphenyl)sulfonyloxy-5-oxocyclohepta-1,3,6-trien-1-yl] 4-methylbenzenesulfonate
CID 10895577
2,4,6-Cycloheptatrien-1-one, 4-[[(4-methylphenyl)sulfonyl]oxy]-
CID 11129549
(6-Bromo-7-oxo-3-propan-2-ylcyclohepta-1,3,5-trien-1-yl) 4-methylbenzenesulfonate
CID 15654910
1-[(4-Methylbenzenesulfonyl)oxy]butan-2-one
CID 10752676
1-Methyl-2-oxobutyl 4-methylbenzenesulfonate
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(3-Oxocyclohexen-1-yl) 4-methylbenzenesulfonate
CID 12682852
[(Z)-4,4,4-trifluoro-3-oxo-1-phenylbut-1-en-2-yl] 4-methylbenzenesulfonate
CID 10571175
[(3Z,5E)-1,1,1-trifluoro-2-oxo-6-phenylhexa-3,5-dien-3-yl] 4-methylbenzenesulfonate
CID 10644433
[(3Z,5E)-1,1-difluoro-2-oxo-6-phenylhexa-3,5-dien-3-yl] 4-methylbenzenesulfonate
CID 10981733

Frequently Asked Questions

What is the IUPAC name of (6-methyl-7-oxo-3-propan-2-ylcyclohepta-1,3,5-trien-1-yl) 4-methylbenzenesulfonate?
The IUPAC name of (6-methyl-7-oxo-3-propan-2-ylcyclohepta-1,3,5-trien-1-yl) 4-methylbenzenesulfonate (CID 622624) is (6-methyl-7-oxo-3-propan-2-ylcyclohepta-1,3,5-trien-1-yl) 4-methylbenzenesulfonate.
What is the SMILES notation for (6-methyl-7-oxo-3-propan-2-ylcyclohepta-1,3,5-trien-1-yl) 4-methylbenzenesulfonate?
The canonical SMILES for (6-methyl-7-oxo-3-propan-2-ylcyclohepta-1,3,5-trien-1-yl) 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2cc(C(C)C)ccc(C)c2=O)cc1.
What is the InChIKey of (6-methyl-7-oxo-3-propan-2-ylcyclohepta-1,3,5-trien-1-yl) 4-methylbenzenesulfonate?
The InChIKey is DKFSHVFGOOBXQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O4S/c1-12(2)15-8-7-14(4)18(19)17(11-15)22-23(20,21)16-9-5-13(3)6-10-16/h5-12H,1-4H3.
What are the key properties of (6-methyl-7-oxo-3-propan-2-ylcyclohepta-1,3,5-trien-1-yl) 4-methylbenzenesulfonate?
(6-methyl-7-oxo-3-propan-2-ylcyclohepta-1,3,5-trien-1-yl) 4-methylbenzenesulfonate has a molecular weight of 332.42 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methyl-7-oxo-3-propan-2-ylcyclohepta-1,3,5-trien-1-yl) 4-methylbenzenesulfonate is sourced from PubChem (CID 622624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).