2-cyclohexyl-4-[7-(1-methoxy-2-methylpropoxy)-6-(trifluoromethylsulfanyl)naphthalene-2-carbonyl]oxybenzenesulfonic acid

C29H31F3O7S2 — CID 177111573

IUPAC2-cyclohexyl-4-[7-(1-methoxy-2-methylpropoxy)-6-(trifluoromethylsulfanyl)naphthalene-2-carbonyl]oxybenzenesulfonic acid
SMILESCOC(Oc1cc2cc(C(=O)Oc3ccc(S(=O)(=O)O)c(C4CCCCC4)c3)ccc2cc1SC(F)(F)F)C(C)C
InChIInChI=1S/C29H31F3O7S2/c1-17(2)28(37-3)39-24-14-21-13-20(10-9-19(21)15-25(24)40-29(30,31)32)27(33)38-22-11-12-26(41(34,35)36)23(16-22)18-7-5-4-6-8-18/h9-18,28H,4-8H2,1-3H3,(H,34,35,36)
InChIKeyOXSNSJFCMPWOGE-UHFFFAOYSA-N
MW612.69 g/mol
LogP7.97
Rot. Bonds9

About 2-cyclohexyl-4-[7-(1-methoxy-2-methylpropoxy)-6-(trifluoromethylsulfanyl)naphthalene-2-carbonyl]oxybenzenesulfonic acid

2-cyclohexyl-4-[7-(1-methoxy-2-methylpropoxy)-6-(trifluoromethylsulfanyl)naphthalene-2-carbonyl]oxybenzenesulfonic acid (PubChem CID 177111573) has the molecular formula C29H31F3O7S2 and a molecular weight of 612.69 g/mol. Its IUPAC name is 2-cyclohexyl-4-[7-(1-methoxy-2-methylpropoxy)-6-(trifluoromethylsulfanyl)naphthalene-2-carbonyl]oxybenzenesulfonic acid.

Molecular Properties

Compound Name2-cyclohexyl-4-[7-(1-methoxy-2-methylpropoxy)-6-(trifluoromethylsulfanyl)naphthalene-2-carbonyl]oxybenzenesulfonic acid
PubChem CID177111573
Molecular FormulaC29H31F3O7S2
Molecular Weight612.69 g/mol
Exact Mass612.15
IUPAC Name2-cyclohexyl-4-[7-(1-methoxy-2-methylpropoxy)-6-(trifluoromethylsulfanyl)naphthalene-2-carbonyl]oxybenzenesulfonic acid
SMILESCOC(Oc1cc2cc(C(=O)Oc3ccc(S(=O)(=O)O)c(C4CCCCC4)c3)ccc2cc1SC(F)(F)F)C(C)C
InChIInChI=1S/C29H31F3O7S2/c1-17(2)28(37-3)39-24-14-21-13-20(10-9-19(21)15-25(24)40-29(30,31)32)27(33)38-22-11-12-26(41(34,35)36)23(16-22)18-7-5-4-6-8-18/h9-18,28H,4-8H2,1-3H3,(H,34,35,36)
InChIKeyOXSNSJFCMPWOGE-UHFFFAOYSA-N
XLogP7.97
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.69
LogP ≤ 57.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2,6-dicyclohexyl-4-[7-(1-methoxy-2-methylpropoxy)-6-(trifluoromethoxy)naphthalene-2-carbonyl]oxybenzenesulfonate
CID 177112266
2-cyclohexyl-4-(2-iodobenzoyl)oxybenzenesulfonic acid
CID 170531187
2-cyclohexyl-4-(2,3,4,5-tetraiodobenzoyl)oxybenzenesulfonic acid
CID 170531251
4-(4-cyclododecylbenzoyl)oxy-2,6-dicyclohexylbenzenesulfonic acid
CID 176725469
4-(2,4,6-tricyclohexylphenyl)sulfonyloxy-3-(trifluoromethylsulfanyl)benzenesulfonic acid
CID 176603695
2-cyclohexyl-4-(3,4,5-triiodobenzoyl)oxybenzenesulfonate
CID 170531160
[3-cyclohexyl-4-(3-methoxybenzoyl)oxyphenyl] 3-methoxybenzoate
CID 2831606
5-methyl-2-propan-2-yl-4-(2,4,6-tricyclohexylbenzoyl)oxybenzenesulfonic acid
CID 130261073
2-cyclohexyl-4-(2,4,5-triiodobenzoyl)oxybenzenesulfonate
CID 170531385
2-(2-adamantyl)-4-(4-iodobenzoyl)oxybenzenesulfonic acid
CID 170530843
2-cyclohexyl-4-[2-(3,4-diiodobenzoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonic acid
CID 170531045
4-(2,4,6-tricyclohexylphenyl)sulfonyloxy-3-(trifluoromethylsulfanyl)benzenesulfonate
CID 176603694

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-4-[7-(1-methoxy-2-methylpropoxy)-6-(trifluoromethylsulfanyl)naphthalene-2-carbonyl]oxybenzenesulfonic acid?
The IUPAC name of 2-cyclohexyl-4-[7-(1-methoxy-2-methylpropoxy)-6-(trifluoromethylsulfanyl)naphthalene-2-carbonyl]oxybenzenesulfonic acid (CID 177111573) is 2-cyclohexyl-4-[7-(1-methoxy-2-methylpropoxy)-6-(trifluoromethylsulfanyl)naphthalene-2-carbonyl]oxybenzenesulfonic acid.
What is the SMILES notation for 2-cyclohexyl-4-[7-(1-methoxy-2-methylpropoxy)-6-(trifluoromethylsulfanyl)naphthalene-2-carbonyl]oxybenzenesulfonic acid?
The canonical SMILES for 2-cyclohexyl-4-[7-(1-methoxy-2-methylpropoxy)-6-(trifluoromethylsulfanyl)naphthalene-2-carbonyl]oxybenzenesulfonic acid is COC(Oc1cc2cc(C(=O)Oc3ccc(S(=O)(=O)O)c(C4CCCCC4)c3)ccc2cc1SC(F)(F)F)C(C)C.
What is the InChIKey of 2-cyclohexyl-4-[7-(1-methoxy-2-methylpropoxy)-6-(trifluoromethylsulfanyl)naphthalene-2-carbonyl]oxybenzenesulfonic acid?
The InChIKey is OXSNSJFCMPWOGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3O7S2/c1-17(2)28(37-3)39-24-14-21-13-20(10-9-19(21)15-25(24)40-29(30,31)32)27(33)38-22-11-12-26(41(34,35)36)23(16-22)18-7-5-4-6-8-18/h9-18,28H,4-8H2,1-3H3,(H,34,35,36).
What are the key properties of 2-cyclohexyl-4-[7-(1-methoxy-2-methylpropoxy)-6-(trifluoromethylsulfanyl)naphthalene-2-carbonyl]oxybenzenesulfonic acid?
2-cyclohexyl-4-[7-(1-methoxy-2-methylpropoxy)-6-(trifluoromethylsulfanyl)naphthalene-2-carbonyl]oxybenzenesulfonic acid has a molecular weight of 612.69 g/mol, XLogP of 7.97, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-4-[7-(1-methoxy-2-methylpropoxy)-6-(trifluoromethylsulfanyl)naphthalene-2-carbonyl]oxybenzenesulfonic acid is sourced from PubChem (CID 177111573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).