13-(3-ethylsulfonylpropoxy)tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene-4-carbaldehyde

C21H24O4S — CID 118619510

IUPAC13-(3-ethylsulfonylpropoxy)tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene-4-carbaldehyde
SMILESCCS(=O)(=O)CCCOc1ccc2c(c1)CCCc1ccc(C=O)cc1-2
InChIInChI=1S/C21H24O4S/c1-2-26(23,24)12-4-11-25-19-9-10-20-18(14-19)6-3-5-17-8-7-16(15-22)13-21(17)20/h7-10,13-15H,2-6,11-12H2,1H3
InChIKeyAVVXWNXYSMIYLB-UHFFFAOYSA-N
MW372.49 g/mol
LogP3.86
Rot. Bonds7

About 13-(3-ethylsulfonylpropoxy)tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene-4-carbaldehyde

13-(3-ethylsulfonylpropoxy)tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene-4-carbaldehyde (PubChem CID 118619510) has the molecular formula C21H24O4S and a molecular weight of 372.49 g/mol. Its IUPAC name is 13-(3-ethylsulfonylpropoxy)tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene-4-carbaldehyde.

Molecular Properties

Compound Name13-(3-ethylsulfonylpropoxy)tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene-4-carbaldehyde
PubChem CID118619510
Molecular FormulaC21H24O4S
Molecular Weight372.49 g/mol
Exact Mass372.14
IUPAC Name13-(3-ethylsulfonylpropoxy)tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene-4-carbaldehyde
SMILESCCS(=O)(=O)CCCOc1ccc2c(c1)CCCc1ccc(C=O)cc1-2
InChIInChI=1S/C21H24O4S/c1-2-26(23,24)12-4-11-25-19-9-10-20-18(14-19)6-3-5-17-8-7-16(15-22)13-21(17)20/h7-10,13-15H,2-6,11-12H2,1H3
InChIKeyAVVXWNXYSMIYLB-UHFFFAOYSA-N
XLogP3.86
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

13-[(4-hydroxy-1,1-dioxothian-4-yl)methoxy]tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene-4-carbaldehyde
CID 118619239
6-hexadecoxy-3,4-dihydro-2H-naphthalen-1-one
CID 71387522
[5-(3-ethylsulfonylpropoxy)-6-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-14-yl]methanol
CID 118619054
2-(3-ethylsulfonylpropoxy)-4-propoxybenzaldehyde
CID 65092966
methyl 13-(3-ethylsulfonylpropoxy)-15-methyltricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene-4-carboxylate
CID 118630012
4-(3-ethylsulfonylpropoxy)-3,5-dimethylbenzaldehyde
CID 65092860
trans-ethyl (1S,2S)-2-[4-[[13-(3-methylsulfonylpropoxy)-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methoxy]phenyl]cyclopropane-1-carboxylate
CID 118654752
2-pentoxy-9,10-dihydrophenanthrene
CID 143490734
4-(3-ethylsulfonylpropoxy)-3-nitrobenzaldehyde
CID 65092862
2-[2-(2,3-dihydro-1H-inden-5-yloxy)ethylsulfonyl]ethanamine
CID 28918603
2-butoxy-7-(trifluoromethoxy)-9,10-dihydrophenanthrene
CID 18377936
6-(4,4,4-trifluorobutoxy)-3,4-dihydro-2H-naphthalen-1-one
CID 113326422

Frequently Asked Questions

What is the IUPAC name of 13-(3-ethylsulfonylpropoxy)tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene-4-carbaldehyde?
The IUPAC name of 13-(3-ethylsulfonylpropoxy)tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene-4-carbaldehyde (CID 118619510) is 13-(3-ethylsulfonylpropoxy)tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene-4-carbaldehyde.
What is the SMILES notation for 13-(3-ethylsulfonylpropoxy)tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene-4-carbaldehyde?
The canonical SMILES for 13-(3-ethylsulfonylpropoxy)tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene-4-carbaldehyde is CCS(=O)(=O)CCCOc1ccc2c(c1)CCCc1ccc(C=O)cc1-2.
What is the InChIKey of 13-(3-ethylsulfonylpropoxy)tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene-4-carbaldehyde?
The InChIKey is AVVXWNXYSMIYLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O4S/c1-2-26(23,24)12-4-11-25-19-9-10-20-18(14-19)6-3-5-17-8-7-16(15-22)13-21(17)20/h7-10,13-15H,2-6,11-12H2,1H3.
What are the key properties of 13-(3-ethylsulfonylpropoxy)tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene-4-carbaldehyde?
13-(3-ethylsulfonylpropoxy)tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene-4-carbaldehyde has a molecular weight of 372.49 g/mol, XLogP of 3.86, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(3-ethylsulfonylpropoxy)tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene-4-carbaldehyde is sourced from PubChem (CID 118619510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).