1-butan-2-yl-3-[1-(2-cyclohexylethoxy)ethoxy]benzene;1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;3-butan-2-ylphenol;4-butan-2-ylphenol;2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;1-[(4-butan-2-ylphenoxy)methyl]naphthalene;1-butan-2-yl-3-phenylmethoxybenzene;(3-butan-2-ylphenyl) 2-methylbenzoate;triphenylsulfanium

C151H186O15S2 — CID 159134152

IUPAC1-butan-2-yl-3-[1-(2-cyclohexylethoxy)ethoxy]benzene;1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;3-butan-2-ylphenol;4-butan-2-ylphenol;2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;1-[(4-butan-2-ylphenoxy)methyl]naphthalene;1-butan-2-yl-3-phenylmethoxybenzene;(3-butan-2-ylphenyl) 2-methylbenzoate;triphenylsulfanium
SMILESCCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(=O)c2ccccc2S(=O)(=O)[O-])cc1.CCC(C)c1ccc(OC(C)OCCC2CCCCC2)cc1.CCC(C)c1ccc(OCc2cccc3ccccc23)cc1.CCC(C)c1cccc(O)c1.CCC(C)c1cccc(OC(=O)c2ccccc2C)c1.CCC(C)c1cccc(OC(C)OCCC2CCCCC2)c1.CCC(C)c1cccc(OCc2ccccc2)c1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C21H22O.2C20H32O2.C18H20O2.C18H15S.C17H18O5S.C17H20O.2C10H14O/c1-3-16(2)17-11-13-20(14-12-17)22-15-19-9-6-8-18-7-4-5-10-21(18)19;1-4-16(2)19-11-8-12-20(15-19)22-17(3)21-14-13-18-9-6-5-7-10-18;1-4-16(2)19-10-12-20(13-11-19)22-17(3)21-15-14-18-8-6-5-7-9-18;1-4-13(2)15-9-7-10-16(12-15)20-18(19)17-11-6-5-8-14(17)3;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-3-12(2)13-8-10-14(11-9-13)22-17(18)15-6-4-5-7-16(15)23(19,20)21;1-3-14(2)16-10-7-11-17(12-16)18-13-15-8-5-4-6-9-15;1-3-8(2)9-4-6-10(11)7-5-9;1-3-8(2)9-5-4-6-10(11)7-9/h4-14,16H,3,15H2,1-2H3;8,11-12,15-18H,4-7,9-10,13-14H2,1-3H3;10-13,16-18H,4-9,14-15H2,1-3H3;5-13H,4H2,1-3H3;1-15H;4-12H,3H2,1-2H3,(H,19,20,21);4-12,14H,3,13H2,1-2H3;2*4-8,11H,3H2,1-2H3/q;;;;+1;;;;/p-1
InChIKeyKHGOYKAIAKJBTG-UHFFFAOYSA-M
MW2305.27 g/mol
LogP41.18
Rot. Bonds42

About 1-butan-2-yl-3-[1-(2-cyclohexylethoxy)ethoxy]benzene;1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;3-butan-2-ylphenol;4-butan-2-ylphenol;2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;1-[(4-butan-2-ylphenoxy)methyl]naphthalene;1-butan-2-yl-3-phenylmethoxybenzene;(3-butan-2-ylphenyl) 2-methylbenzoate;triphenylsulfanium

1-butan-2-yl-3-[1-(2-cyclohexylethoxy)ethoxy]benzene;1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;3-butan-2-ylphenol;4-butan-2-ylphenol;2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;1-[(4-butan-2-ylphenoxy)methyl]naphthalene;1-butan-2-yl-3-phenylmethoxybenzene;(3-butan-2-ylphenyl) 2-methylbenzoate;triphenylsulfanium (PubChem CID 159134152) has the molecular formula C151H186O15S2 and a molecular weight of 2305.27 g/mol. Its IUPAC name is 1-butan-2-yl-3-[1-(2-cyclohexylethoxy)ethoxy]benzene;1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;3-butan-2-ylphenol;4-butan-2-ylphenol;2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;1-[(4-butan-2-ylphenoxy)methyl]naphthalene;1-butan-2-yl-3-phenylmethoxybenzene;(3-butan-2-ylphenyl) 2-methylbenzoate;triphenylsulfanium.

Molecular Properties

Compound Name1-butan-2-yl-3-[1-(2-cyclohexylethoxy)ethoxy]benzene;1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;3-butan-2-ylphenol;4-butan-2-ylphenol;2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;1-[(4-butan-2-ylphenoxy)methyl]naphthalene;1-butan-2-yl-3-phenylmethoxybenzene;(3-butan-2-ylphenyl) 2-methylbenzoate;triphenylsulfanium
PubChem CID159134152
Molecular FormulaC151H186O15S2
Molecular Weight2305.27 g/mol
Exact Mass2303.32
IUPAC Name1-butan-2-yl-3-[1-(2-cyclohexylethoxy)ethoxy]benzene;1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;3-butan-2-ylphenol;4-butan-2-ylphenol;2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;1-[(4-butan-2-ylphenoxy)methyl]naphthalene;1-butan-2-yl-3-phenylmethoxybenzene;(3-butan-2-ylphenyl) 2-methylbenzoate;triphenylsulfanium
SMILESCCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(=O)c2ccccc2S(=O)(=O)[O-])cc1.CCC(C)c1ccc(OC(C)OCCC2CCCCC2)cc1.CCC(C)c1ccc(OCc2cccc3ccccc23)cc1.CCC(C)c1cccc(O)c1.CCC(C)c1cccc(OC(=O)c2ccccc2C)c1.CCC(C)c1cccc(OC(C)OCCC2CCCCC2)c1.CCC(C)c1cccc(OCc2ccccc2)c1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C21H22O.2C20H32O2.C18H20O2.C18H15S.C17H18O5S.C17H20O.2C10H14O/c1-3-16(2)17-11-13-20(14-12-17)22-15-19-9-6-8-18-7-4-5-10-21(18)19;1-4-16(2)19-11-8-12-20(15-19)22-17(3)21-14-13-18-9-6-5-7-10-18;1-4-16(2)19-10-12-20(13-11-19)22-17(3)21-15-14-18-8-6-5-7-9-18;1-4-13(2)15-9-7-10-16(12-15)20-18(19)17-11-6-5-8-14(17)3;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-3-12(2)13-8-10-14(11-9-13)22-17(18)15-6-4-5-7-16(15)23(19,20)21;1-3-14(2)16-10-7-11-17(12-16)18-13-15-8-5-4-6-9-15;1-3-8(2)9-4-6-10(11)7-5-9;1-3-8(2)9-5-4-6-10(11)7-9/h4-14,16H,3,15H2,1-2H3;8,11-12,15-18H,4-7,9-10,13-14H2,1-3H3;10-13,16-18H,4-9,14-15H2,1-3H3;5-13H,4H2,1-3H3;1-15H;4-12H,3H2,1-2H3,(H,19,20,21);4-12,14H,3,13H2,1-2H3;2*4-8,11H,3H2,1-2H3/q;;;;+1;;;;/p-1
InChIKeyKHGOYKAIAKJBTG-UHFFFAOYSA-M
XLogP41.18
TPSA205.64 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds42
Heavy Atoms168
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002305.27
LogP ≤ 541.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 1-butan-2-yl-3-[1-(2-cyclohexylethoxy)ethoxy]benzene;1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;3-butan-2-ylphenol;4-butan-2-ylphenol;2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;1-[(4-butan-2-ylphenoxy)methyl]naphthalene;1-butan-2-yl-3-phenylmethoxybenzene;(3-butan-2-ylphenyl) 2-methylbenzoate;triphenylsulfanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-3-[1-(2-cyclohexylethoxy)ethoxy]benzene;1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;3-butan-2-ylphenol;4-butan-2-ylphenol;2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;1-[(4-butan-2-ylphenoxy)methyl]naphthalene;1-butan-2-yl-3-phenylmethoxybenzene;(3-butan-2-ylphenyl) 2-methylbenzoate;triphenylsulfanium?
The IUPAC name of 1-butan-2-yl-3-[1-(2-cyclohexylethoxy)ethoxy]benzene;1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;3-butan-2-ylphenol;4-butan-2-ylphenol;2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;1-[(4-butan-2-ylphenoxy)methyl]naphthalene;1-butan-2-yl-3-phenylmethoxybenzene;(3-butan-2-ylphenyl) 2-methylbenzoate;triphenylsulfanium (CID 159134152) is 1-butan-2-yl-3-[1-(2-cyclohexylethoxy)ethoxy]benzene;1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;3-butan-2-ylphenol;4-butan-2-ylphenol;2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;1-[(4-butan-2-ylphenoxy)methyl]naphthalene;1-butan-2-yl-3-phenylmethoxybenzene;(3-butan-2-ylphenyl) 2-methylbenzoate;triphenylsulfanium.
What is the SMILES notation for 1-butan-2-yl-3-[1-(2-cyclohexylethoxy)ethoxy]benzene;1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;3-butan-2-ylphenol;4-butan-2-ylphenol;2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;1-[(4-butan-2-ylphenoxy)methyl]naphthalene;1-butan-2-yl-3-phenylmethoxybenzene;(3-butan-2-ylphenyl) 2-methylbenzoate;triphenylsulfanium?
The canonical SMILES for 1-butan-2-yl-3-[1-(2-cyclohexylethoxy)ethoxy]benzene;1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;3-butan-2-ylphenol;4-butan-2-ylphenol;2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;1-[(4-butan-2-ylphenoxy)methyl]naphthalene;1-butan-2-yl-3-phenylmethoxybenzene;(3-butan-2-ylphenyl) 2-methylbenzoate;triphenylsulfanium is CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(=O)c2ccccc2S(=O)(=O)[O-])cc1.CCC(C)c1ccc(OC(C)OCCC2CCCCC2)cc1.CCC(C)c1ccc(OCc2cccc3ccccc23)cc1.CCC(C)c1cccc(O)c1.CCC(C)c1cccc(OC(=O)c2ccccc2C)c1.CCC(C)c1cccc(OC(C)OCCC2CCCCC2)c1.CCC(C)c1cccc(OCc2ccccc2)c1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1-butan-2-yl-3-[1-(2-cyclohexylethoxy)ethoxy]benzene;1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;3-butan-2-ylphenol;4-butan-2-ylphenol;2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;1-[(4-butan-2-ylphenoxy)methyl]naphthalene;1-butan-2-yl-3-phenylmethoxybenzene;(3-butan-2-ylphenyl) 2-methylbenzoate;triphenylsulfanium?
The InChIKey is KHGOYKAIAKJBTG-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H22O.2C20H32O2.C18H20O2.C18H15S.C17H18O5S.C17H20O.2C10H14O/c1-3-16(2)17-11-13-20(14-12-17)22-15-19-9-6-8-18-7-4-5-10-21(18)19;1-4-16(2)19-11-8-12-20(15-19)22-17(3)21-14-13-18-9-6-5-7-10-18;1-4-16(2)19-10-12-20(13-11-19)22-17(3)21-15-14-18-8-6-5-7-9-18;1-4-13(2)15-9-7-10-16(12-15)20-18(19)17-11-6-5-8-14(17)3;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-3-12(2)13-8-10-14(11-9-13)22-17(18)15-6-4-5-7-16(15)23(19,20)21;1-3-14(2)16-10-7-11-17(12-16)18-13-15-8-5-4-6-9-15;1-3-8(2)9-4-6-10(11)7-5-9;1-3-8(2)9-5-4-6-10(11)7-9/h4-14,16H,3,15H2,1-2H3;8,11-12,15-18H,4-7,9-10,13-14H2,1-3H3;10-13,16-18H,4-9,14-15H2,1-3H3;5-13H,4H2,1-3H3;1-15H;4-12H,3H2,1-2H3,(H,19,20,21);4-12,14H,3,13H2,1-2H3;2*4-8,11H,3H2,1-2H3/q;;;;+1;;;;/p-1.
What are the key properties of 1-butan-2-yl-3-[1-(2-cyclohexylethoxy)ethoxy]benzene;1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;3-butan-2-ylphenol;4-butan-2-ylphenol;2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;1-[(4-butan-2-ylphenoxy)methyl]naphthalene;1-butan-2-yl-3-phenylmethoxybenzene;(3-butan-2-ylphenyl) 2-methylbenzoate;triphenylsulfanium?
1-butan-2-yl-3-[1-(2-cyclohexylethoxy)ethoxy]benzene;1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;3-butan-2-ylphenol;4-butan-2-ylphenol;2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;1-[(4-butan-2-ylphenoxy)methyl]naphthalene;1-butan-2-yl-3-phenylmethoxybenzene;(3-butan-2-ylphenyl) 2-methylbenzoate;triphenylsulfanium has a molecular weight of 2305.27 g/mol, XLogP of 41.18, 42 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-3-[1-(2-cyclohexylethoxy)ethoxy]benzene;1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;3-butan-2-ylphenol;4-butan-2-ylphenol;2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;1-[(4-butan-2-ylphenoxy)methyl]naphthalene;1-butan-2-yl-3-phenylmethoxybenzene;(3-butan-2-ylphenyl) 2-methylbenzoate;triphenylsulfanium is sourced from PubChem (CID 159134152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).