(2,3,8-trimethoxy-6-methyl-4-propan-2-ylnaphthalen-1-yl) trifluoromethanesulfonate

C18H21F3O6S — CID 134846154

IUPAC(2,3,8-trimethoxy-6-methyl-4-propan-2-ylnaphthalen-1-yl) trifluoromethanesulfonate
SMILESCOc1c(OC)c(OS(=O)(=O)C(F)(F)F)c2c(OC)cc(C)cc2c1C(C)C
InChIInChI=1S/C18H21F3O6S/c1-9(2)13-11-7-10(3)8-12(24-4)14(11)16(17(26-6)15(13)25-5)27-28(22,23)18(19,20)21/h7-9H,1-6H3
InChIKeyAENYOMJVOUIXCD-UHFFFAOYSA-N
MW422.42 g/mol
LogP4.53
Rot. Bonds6

About (2,3,8-trimethoxy-6-methyl-4-propan-2-ylnaphthalen-1-yl) trifluoromethanesulfonate

(2,3,8-trimethoxy-6-methyl-4-propan-2-ylnaphthalen-1-yl) trifluoromethanesulfonate (PubChem CID 134846154) has the molecular formula C18H21F3O6S and a molecular weight of 422.42 g/mol. Its IUPAC name is (2,3,8-trimethoxy-6-methyl-4-propan-2-ylnaphthalen-1-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(2,3,8-trimethoxy-6-methyl-4-propan-2-ylnaphthalen-1-yl) trifluoromethanesulfonate
PubChem CID134846154
Molecular FormulaC18H21F3O6S
Molecular Weight422.42 g/mol
Exact Mass422.10
IUPAC Name(2,3,8-trimethoxy-6-methyl-4-propan-2-ylnaphthalen-1-yl) trifluoromethanesulfonate
SMILESCOc1c(OC)c(OS(=O)(=O)C(F)(F)F)c2c(OC)cc(C)cc2c1C(C)C
InChIInChI=1S/C18H21F3O6S/c1-9(2)13-11-7-10(3)8-12(24-4)14(11)16(17(26-6)15(13)25-5)27-28(22,23)18(19,20)21/h7-9H,1-6H3
InChIKeyAENYOMJVOUIXCD-UHFFFAOYSA-N
XLogP4.53
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.42
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(1S,2S,3S)-6,7,8-trimethoxy-2,3-dimethyl-1-(3,4,5-trimethoxyphenyl)tetralin
CID 145967339
2-[(Z)-2-(3,4,5-Trimethoxy-phenyl)-vinyl]-naphthalene
CID 9973296
2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]naphthalene
CID 11450040
2-[2-(3,4,5-Trimethoxyphenyl)ethyl]naphthalene
CID 11723647
3,9,10,11-Tetramethoxy-5,7-dihydrodibenzo[c,e]oxepin-4-yl trifluoromethanesulfonate
CID 24959805
2,3,4,6-Tetramethoxyphenanthrene
CID 15744527
2,3,4,8-Tetramethoxyphenanthrene
CID 15744528
2,3,4,6,7-Pentamethoxy-9,10-Dihydrophenanthrene
CID 21629844
plicatol A
CID 44445445
2,3,5,7-Tetramethoxy-9,10-dihydrophenanthrene
CID 26195381
1,2,3-Trimethoxy-7-(3,4,5-trimethoxyphenyl)naphthalene
CID 298141
3-[(Z)-3-(3,4,5-trimethoxyphenyl)prop-2-enyl]naphthalen-1-ol
CID 44412121

Frequently Asked Questions

What is the IUPAC name of (2,3,8-trimethoxy-6-methyl-4-propan-2-ylnaphthalen-1-yl) trifluoromethanesulfonate?
The IUPAC name of (2,3,8-trimethoxy-6-methyl-4-propan-2-ylnaphthalen-1-yl) trifluoromethanesulfonate (CID 134846154) is (2,3,8-trimethoxy-6-methyl-4-propan-2-ylnaphthalen-1-yl) trifluoromethanesulfonate.
What is the SMILES notation for (2,3,8-trimethoxy-6-methyl-4-propan-2-ylnaphthalen-1-yl) trifluoromethanesulfonate?
The canonical SMILES for (2,3,8-trimethoxy-6-methyl-4-propan-2-ylnaphthalen-1-yl) trifluoromethanesulfonate is COc1c(OC)c(OS(=O)(=O)C(F)(F)F)c2c(OC)cc(C)cc2c1C(C)C.
What is the InChIKey of (2,3,8-trimethoxy-6-methyl-4-propan-2-ylnaphthalen-1-yl) trifluoromethanesulfonate?
The InChIKey is AENYOMJVOUIXCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3O6S/c1-9(2)13-11-7-10(3)8-12(24-4)14(11)16(17(26-6)15(13)25-5)27-28(22,23)18(19,20)21/h7-9H,1-6H3.
What are the key properties of (2,3,8-trimethoxy-6-methyl-4-propan-2-ylnaphthalen-1-yl) trifluoromethanesulfonate?
(2,3,8-trimethoxy-6-methyl-4-propan-2-ylnaphthalen-1-yl) trifluoromethanesulfonate has a molecular weight of 422.42 g/mol, XLogP of 4.53, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,8-trimethoxy-6-methyl-4-propan-2-ylnaphthalen-1-yl) trifluoromethanesulfonate is sourced from PubChem (CID 134846154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).