1,6-dibutoxy-4-(methylsulfonylmethyl)naphthalene;trifluoromethanesulfonic acid

C21H29F3O7S2 — CID 87899019

IUPAC1,6-dibutoxy-4-(methylsulfonylmethyl)naphthalene;trifluoromethanesulfonic acid
SMILESCCCCOc1ccc2c(OCCCC)ccc(CS(C)(=O)=O)c2c1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C20H28O4S.CHF3O3S/c1-4-6-12-23-17-9-10-18-19(14-17)16(15-25(3,21)22)8-11-20(18)24-13-7-5-2;2-1(3,4)8(5,6)7/h8-11,14H,4-7,12-13,15H2,1-3H3;(H,5,6,7)
InChIKeyAXZCFTGPSBWHMY-UHFFFAOYSA-N
MW514.58 g/mol
LogP5.14
Rot. Bonds10

About 1,6-dibutoxy-4-(methylsulfonylmethyl)naphthalene;trifluoromethanesulfonic acid

1,6-dibutoxy-4-(methylsulfonylmethyl)naphthalene;trifluoromethanesulfonic acid (PubChem CID 87899019) has the molecular formula C21H29F3O7S2 and a molecular weight of 514.58 g/mol. Its IUPAC name is 1,6-dibutoxy-4-(methylsulfonylmethyl)naphthalene;trifluoromethanesulfonic acid.

Molecular Properties

Compound Name1,6-dibutoxy-4-(methylsulfonylmethyl)naphthalene;trifluoromethanesulfonic acid
PubChem CID87899019
Molecular FormulaC21H29F3O7S2
Molecular Weight514.58 g/mol
Exact Mass514.13
IUPAC Name1,6-dibutoxy-4-(methylsulfonylmethyl)naphthalene;trifluoromethanesulfonic acid
SMILESCCCCOc1ccc2c(OCCCC)ccc(CS(C)(=O)=O)c2c1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C20H28O4S.CHF3O3S/c1-4-6-12-23-17-9-10-18-19(14-17)16(15-25(3,21)22)8-11-20(18)24-13-7-5-2;2-1(3,4)8(5,6)7/h8-11,14H,4-7,12-13,15H2,1-3H3;(H,5,6,7)
InChIKeyAXZCFTGPSBWHMY-UHFFFAOYSA-N
XLogP5.14
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.58
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,6-dibutoxy-4-(methylsulfonylmethyl)naphthalene;trifluoromethanesulfonic acid?
The IUPAC name of 1,6-dibutoxy-4-(methylsulfonylmethyl)naphthalene;trifluoromethanesulfonic acid (CID 87899019) is 1,6-dibutoxy-4-(methylsulfonylmethyl)naphthalene;trifluoromethanesulfonic acid.
What is the SMILES notation for 1,6-dibutoxy-4-(methylsulfonylmethyl)naphthalene;trifluoromethanesulfonic acid?
The canonical SMILES for 1,6-dibutoxy-4-(methylsulfonylmethyl)naphthalene;trifluoromethanesulfonic acid is CCCCOc1ccc2c(OCCCC)ccc(CS(C)(=O)=O)c2c1.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of 1,6-dibutoxy-4-(methylsulfonylmethyl)naphthalene;trifluoromethanesulfonic acid?
The InChIKey is AXZCFTGPSBWHMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O4S.CHF3O3S/c1-4-6-12-23-17-9-10-18-19(14-17)16(15-25(3,21)22)8-11-20(18)24-13-7-5-2;2-1(3,4)8(5,6)7/h8-11,14H,4-7,12-13,15H2,1-3H3;(H,5,6,7).
What are the key properties of 1,6-dibutoxy-4-(methylsulfonylmethyl)naphthalene;trifluoromethanesulfonic acid?
1,6-dibutoxy-4-(methylsulfonylmethyl)naphthalene;trifluoromethanesulfonic acid has a molecular weight of 514.58 g/mol, XLogP of 5.14, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-dibutoxy-4-(methylsulfonylmethyl)naphthalene;trifluoromethanesulfonic acid is sourced from PubChem (CID 87899019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).