1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfonyl-4-methylcyclohexa-1,3-diene

C14H18O2S — CID 146991717

IUPAC1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfonyl-4-methylcyclohexa-1,3-diene
SMILESC=C/C=C(\C=C/C)S(=O)(=O)C1=CC=C(C)CC1
InChIInChI=1S/C14H18O2S/c1-4-6-13(7-5-2)17(15,16)14-10-8-12(3)9-11-14/h4-8,10H,1,9,11H2,2-3H3/b7-5-,13-6+
InChIKeyAQHYIXHSHLWGIZ-IILXRZLBSA-N
MW250.36 g/mol
LogP3.67
Rot. Bonds4

About 1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfonyl-4-methylcyclohexa-1,3-diene

1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfonyl-4-methylcyclohexa-1,3-diene (PubChem CID 146991717) has the molecular formula C14H18O2S and a molecular weight of 250.36 g/mol. Its IUPAC name is 1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfonyl-4-methylcyclohexa-1,3-diene.

Molecular Properties

Compound Name1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfonyl-4-methylcyclohexa-1,3-diene
PubChem CID146991717
Molecular FormulaC14H18O2S
Molecular Weight250.36 g/mol
Exact Mass250.10
IUPAC Name1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfonyl-4-methylcyclohexa-1,3-diene
SMILESC=C/C=C(\C=C/C)S(=O)(=O)C1=CC=C(C)CC1
InChIInChI=1S/C14H18O2S/c1-4-6-13(7-5-2)17(15,16)14-10-8-12(3)9-11-14/h4-8,10H,1,9,11H2,2-3H3/b7-5-,13-6+
InChIKeyAQHYIXHSHLWGIZ-IILXRZLBSA-N
XLogP3.67
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.36
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-tert-butylsulfonylcyclohexene
CID 10932538
1-Cyclohexa-1,3-dien-1-ylsulfonylcyclohexa-1,3-diene
CID 123142155
1-Methyl-4-(trifluoromethylsulfonyl)cyclohexa-1,3-diene
CID 71018104
5-Fluoro-5-(1-fluoro-3,5-dimethylcyclohexa-2,4-dien-1-yl)sulfonyl-1,3-dimethylcyclohexa-1,3-diene
CID 139694267
(3E,7E)-3-fluoro-2-methyl-5,6-dimethylidene-7-methylsulfonyldeca-1,3,7,9-tetraene
CID 143030195
2-Fluoro-1-methyl-4-methylsulfonylcyclohexa-1,3-diene
CID 148751659
(3R)-3-tert-butylsulfonylcyclohexene
CID 129405013
Lithio-methylphenylsulfone
CID 129735545
1-Methyl 4-methylphenyl 3-(trimethylstannyl)propyl sulfone
CID 129767083
4-Methyl-2,4,6-trimethylphenylsulfone
CID 129856565
(E)-3-tert-butylsulfonylhex-2-ene
CID 134942989
3,4-Dimethyl-2,5-diprop-2-enyl-2,5-dihydrothiophene 1,1-dioxide
CID 6420273

Frequently Asked Questions

What is the IUPAC name of 1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfonyl-4-methylcyclohexa-1,3-diene?
The IUPAC name of 1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfonyl-4-methylcyclohexa-1,3-diene (CID 146991717) is 1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfonyl-4-methylcyclohexa-1,3-diene.
What is the SMILES notation for 1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfonyl-4-methylcyclohexa-1,3-diene?
The canonical SMILES for 1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfonyl-4-methylcyclohexa-1,3-diene is C=C/C=C(\C=C/C)S(=O)(=O)C1=CC=C(C)CC1.
What is the InChIKey of 1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfonyl-4-methylcyclohexa-1,3-diene?
The InChIKey is AQHYIXHSHLWGIZ-IILXRZLBSA-N. The full InChI is InChI=1S/C14H18O2S/c1-4-6-13(7-5-2)17(15,16)14-10-8-12(3)9-11-14/h4-8,10H,1,9,11H2,2-3H3/b7-5-,13-6+.
What are the key properties of 1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfonyl-4-methylcyclohexa-1,3-diene?
1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfonyl-4-methylcyclohexa-1,3-diene has a molecular weight of 250.36 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfonyl-4-methylcyclohexa-1,3-diene is sourced from PubChem (CID 146991717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).