[4-[(3S)-hept-1-en-3-yl]-3,5-dimethoxyphenyl] trifluoromethanesulfonate

C16H21F3O5S — CID 146161959

IUPAC[4-[(3S)-hept-1-en-3-yl]-3,5-dimethoxyphenyl] trifluoromethanesulfonate
SMILESC=C[C@H](CCCC)c1c(OC)cc(OS(=O)(=O)C(F)(F)F)cc1OC
InChIInChI=1S/C16H21F3O5S/c1-5-7-8-11(6-2)15-13(22-3)9-12(10-14(15)23-4)24-25(20,21)16(17,18)19/h6,9-11H,2,5,7-8H2,1,3-4H3/t11-/m1/s1
InChIKeyBYDVEJROQUYURB-LLVKDONJSA-N
MW382.40 g/mol
LogP4.39
Rot. Bonds9

About [4-[(3S)-hept-1-en-3-yl]-3,5-dimethoxyphenyl] trifluoromethanesulfonate

[4-[(3S)-hept-1-en-3-yl]-3,5-dimethoxyphenyl] trifluoromethanesulfonate (PubChem CID 146161959) has the molecular formula C16H21F3O5S and a molecular weight of 382.40 g/mol. Its IUPAC name is [4-[(3S)-hept-1-en-3-yl]-3,5-dimethoxyphenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-[(3S)-hept-1-en-3-yl]-3,5-dimethoxyphenyl] trifluoromethanesulfonate
PubChem CID146161959
Molecular FormulaC16H21F3O5S
Molecular Weight382.40 g/mol
Exact Mass382.11
IUPAC Name[4-[(3S)-hept-1-en-3-yl]-3,5-dimethoxyphenyl] trifluoromethanesulfonate
SMILESC=C[C@H](CCCC)c1c(OC)cc(OS(=O)(=O)C(F)(F)F)cc1OC
InChIInChI=1S/C16H21F3O5S/c1-5-7-8-11(6-2)15-13(22-3)9-12(10-14(15)23-4)24-25(20,21)16(17,18)19/h6,9-11H,2,5,7-8H2,1,3-4H3/t11-/m1/s1
InChIKeyBYDVEJROQUYURB-LLVKDONJSA-N
XLogP4.39
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.40
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-[(3S)-hept-1-en-3-yl]-3,5-dimethoxyphenyl] trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Osmorhizole
CID 3083821
Benzene, 1,3,5-trimethoxy-2-(phenylmethyl)-
CID 89845
2,6,6-Trimethyl-4-(2,4,6-trimethoxyphenyl)bicyclo[3.1.1]hept-2-ene
CID 11834664
5-fluoro-1,3-dimethoxy-2-[(E)-2-[(4-methoxyphenyl)methylsulfonyl]ethenyl]benzene
CID 9925389
1,3,5-Trimethoxy-2-(2,4,6-trimethoxyphenyl)benzene
CID 5219341
1,3,5-Trimethoxy-2-propenylbenzene
CID 643381
7-Methoxy-3,4-dihydro-1,2lambda6-benzoxathiine 2,2-dioxide
CID 23263451
7-Methoxy-1,2lambda6-benzoxathiine 2,2-dioxide
CID 71728128
2-[3-(2-Fluorophenyl)propyl]-1,3,5-trimethoxybenzene
CID 127043931
2-[3-(3-Fluorophenyl)propyl]-1,3,5-trimethoxybenzene
CID 127043932
2-[3-(2,5-Difluorophenyl)propyl]-1,3,5-trimethoxybenzene
CID 127044093
1,3,5-trimethoxy-2-[(1R,2S)-2-(2,4,6-trimethoxyphenyl)cyclobutyl]benzene
CID 155512923

Frequently Asked Questions

What is the IUPAC name of [4-[(3S)-hept-1-en-3-yl]-3,5-dimethoxyphenyl] trifluoromethanesulfonate?
The IUPAC name of [4-[(3S)-hept-1-en-3-yl]-3,5-dimethoxyphenyl] trifluoromethanesulfonate (CID 146161959) is [4-[(3S)-hept-1-en-3-yl]-3,5-dimethoxyphenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-[(3S)-hept-1-en-3-yl]-3,5-dimethoxyphenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-[(3S)-hept-1-en-3-yl]-3,5-dimethoxyphenyl] trifluoromethanesulfonate is C=C[C@H](CCCC)c1c(OC)cc(OS(=O)(=O)C(F)(F)F)cc1OC.
What is the InChIKey of [4-[(3S)-hept-1-en-3-yl]-3,5-dimethoxyphenyl] trifluoromethanesulfonate?
The InChIKey is BYDVEJROQUYURB-LLVKDONJSA-N. The full InChI is InChI=1S/C16H21F3O5S/c1-5-7-8-11(6-2)15-13(22-3)9-12(10-14(15)23-4)24-25(20,21)16(17,18)19/h6,9-11H,2,5,7-8H2,1,3-4H3/t11-/m1/s1.
What are the key properties of [4-[(3S)-hept-1-en-3-yl]-3,5-dimethoxyphenyl] trifluoromethanesulfonate?
[4-[(3S)-hept-1-en-3-yl]-3,5-dimethoxyphenyl] trifluoromethanesulfonate has a molecular weight of 382.40 g/mol, XLogP of 4.39, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3S)-hept-1-en-3-yl]-3,5-dimethoxyphenyl] trifluoromethanesulfonate is sourced from PubChem (CID 146161959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).