2-bromo-7-(4-methylcyclohexyl)oxynaphthalene;7-bromonaphthalen-2-ol;[4-(trifluoromethyl)cyclohexyl] methanesulfonate

C35H39Br2F3O5S — CID 159347861

IUPAC2-bromo-7-(4-methylcyclohexyl)oxynaphthalene;7-bromonaphthalen-2-ol;[4-(trifluoromethyl)cyclohexyl] methanesulfonate
SMILESCC1CCC(Oc2ccc3ccc(Br)cc3c2)CC1.CS(=O)(=O)OC1CCC(C(F)(F)F)CC1.Oc1ccc2ccc(Br)cc2c1
InChIInChI=1S/C17H19BrO.C10H7BrO.C8H13F3O3S/c1-12-2-7-16(8-3-12)19-17-9-5-13-4-6-15(18)10-14(13)11-17;11-9-3-1-7-2-4-10(12)6-8(7)5-9;1-15(12,13)14-7-4-2-6(3-5-7)8(9,10)11/h4-6,9-12,16H,2-3,7-8H2,1H3;1-6,12H;6-7H,2-5H2,1H3
InChIKeyLGYKWGWFAOGKIJ-UHFFFAOYSA-N
MW788.56 g/mol
LogP10.95
Rot. Bonds4

About 2-bromo-7-(4-methylcyclohexyl)oxynaphthalene;7-bromonaphthalen-2-ol;[4-(trifluoromethyl)cyclohexyl] methanesulfonate

2-bromo-7-(4-methylcyclohexyl)oxynaphthalene;7-bromonaphthalen-2-ol;[4-(trifluoromethyl)cyclohexyl] methanesulfonate (PubChem CID 159347861) has the molecular formula C35H39Br2F3O5S and a molecular weight of 788.56 g/mol. Its IUPAC name is 2-bromo-7-(4-methylcyclohexyl)oxynaphthalene;7-bromonaphthalen-2-ol;[4-(trifluoromethyl)cyclohexyl] methanesulfonate.

Molecular Properties

Compound Name2-bromo-7-(4-methylcyclohexyl)oxynaphthalene;7-bromonaphthalen-2-ol;[4-(trifluoromethyl)cyclohexyl] methanesulfonate
PubChem CID159347861
Molecular FormulaC35H39Br2F3O5S
Molecular Weight788.56 g/mol
Exact Mass786.08
IUPAC Name2-bromo-7-(4-methylcyclohexyl)oxynaphthalene;7-bromonaphthalen-2-ol;[4-(trifluoromethyl)cyclohexyl] methanesulfonate
SMILESCC1CCC(Oc2ccc3ccc(Br)cc3c2)CC1.CS(=O)(=O)OC1CCC(C(F)(F)F)CC1.Oc1ccc2ccc(Br)cc2c1
InChIInChI=1S/C17H19BrO.C10H7BrO.C8H13F3O3S/c1-12-2-7-16(8-3-12)19-17-9-5-13-4-6-15(18)10-14(13)11-17;11-9-3-1-7-2-4-10(12)6-8(7)5-9;1-15(12,13)14-7-4-2-6(3-5-7)8(9,10)11/h4-6,9-12,16H,2-3,7-8H2,1H3;1-6,12H;6-7H,2-5H2,1H3
InChIKeyLGYKWGWFAOGKIJ-UHFFFAOYSA-N
XLogP10.95
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.56
LogP ≤ 510.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethanone
CID 90026270
2-bromo-6-cyclopentyloxynaphthalene
CID 63531133
1-[6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethanethiol
CID 150872718
6-(4-methylcyclohexyl)oxynaphthalene-2-carbaldehyde
CID 118243893
1-[5-[4-(trifluoromethyl)cyclohexyl]oxyindol-1-yl]propan-1-one
CID 162560069
1,1-difluoro-2-(6-hydroxynaphthalen-2-yl)oxy-2-oxoethanesulfonate
CID 140670191
6-bromo-1-methyl-2-(4-methylcyclohexyl)oxynaphthalene
CID 123862980
5-bromo-2-(4-methylcyclohexyl)oxybenzenesulfonyl chloride
CID 64747891
7-bromo-1-methyl-2-(4-methylcyclohexyl)oxynaphthalene;ethane
CID 144562269
4-tert-butylcyclohexan-1-ol;methyl 1-[1-[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]-2,2,2-trifluoroethyl]piperidine-4-carboxylate;methyl 1-[2,2,2-trifluoro-1-(6-hydroxynaphthalen-2-yl)ethyl]piperidine-4-carboxylate
CID 161360437
4-[4-[4-(trifluoromethyl)cyclohexyl]oxyphenyl]benzoic acid
CID 90177022
5-[4-(trifluoromethyl)cyclohexyl]oxy-2,3-dihydro-1H-indole
CID 66926636

Frequently Asked Questions

What is the IUPAC name of 2-bromo-7-(4-methylcyclohexyl)oxynaphthalene;7-bromonaphthalen-2-ol;[4-(trifluoromethyl)cyclohexyl] methanesulfonate?
The IUPAC name of 2-bromo-7-(4-methylcyclohexyl)oxynaphthalene;7-bromonaphthalen-2-ol;[4-(trifluoromethyl)cyclohexyl] methanesulfonate (CID 159347861) is 2-bromo-7-(4-methylcyclohexyl)oxynaphthalene;7-bromonaphthalen-2-ol;[4-(trifluoromethyl)cyclohexyl] methanesulfonate.
What is the SMILES notation for 2-bromo-7-(4-methylcyclohexyl)oxynaphthalene;7-bromonaphthalen-2-ol;[4-(trifluoromethyl)cyclohexyl] methanesulfonate?
The canonical SMILES for 2-bromo-7-(4-methylcyclohexyl)oxynaphthalene;7-bromonaphthalen-2-ol;[4-(trifluoromethyl)cyclohexyl] methanesulfonate is CC1CCC(Oc2ccc3ccc(Br)cc3c2)CC1.CS(=O)(=O)OC1CCC(C(F)(F)F)CC1.Oc1ccc2ccc(Br)cc2c1.
What is the InChIKey of 2-bromo-7-(4-methylcyclohexyl)oxynaphthalene;7-bromonaphthalen-2-ol;[4-(trifluoromethyl)cyclohexyl] methanesulfonate?
The InChIKey is LGYKWGWFAOGKIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrO.C10H7BrO.C8H13F3O3S/c1-12-2-7-16(8-3-12)19-17-9-5-13-4-6-15(18)10-14(13)11-17;11-9-3-1-7-2-4-10(12)6-8(7)5-9;1-15(12,13)14-7-4-2-6(3-5-7)8(9,10)11/h4-6,9-12,16H,2-3,7-8H2,1H3;1-6,12H;6-7H,2-5H2,1H3.
What are the key properties of 2-bromo-7-(4-methylcyclohexyl)oxynaphthalene;7-bromonaphthalen-2-ol;[4-(trifluoromethyl)cyclohexyl] methanesulfonate?
2-bromo-7-(4-methylcyclohexyl)oxynaphthalene;7-bromonaphthalen-2-ol;[4-(trifluoromethyl)cyclohexyl] methanesulfonate has a molecular weight of 788.56 g/mol, XLogP of 10.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-7-(4-methylcyclohexyl)oxynaphthalene;7-bromonaphthalen-2-ol;[4-(trifluoromethyl)cyclohexyl] methanesulfonate is sourced from PubChem (CID 159347861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).