4-butan-2-ylphenol;2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;1-[(4-butan-2-ylphenoxy)methyl]naphthalene;1-butan-2-yl-4-(2-phenyl-1-propan-2-yloxyethoxy)benzene;triphenylsulfanium

C87H96O9S2 — CID 158485977

IUPAC4-butan-2-ylphenol;2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;1-[(4-butan-2-ylphenoxy)methyl]naphthalene;1-butan-2-yl-4-(2-phenyl-1-propan-2-yloxyethoxy)benzene;triphenylsulfanium
SMILESCCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(=O)c2ccccc2S(=O)(=O)[O-])cc1.CCC(C)c1ccc(OC(Cc2ccccc2)OC(C)C)cc1.CCC(C)c1ccc(OCc2cccc3ccccc23)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C21H28O2.C21H22O.C18H15S.C17H18O5S.C10H14O/c1-5-17(4)19-11-13-20(14-12-19)23-21(22-16(2)3)15-18-9-7-6-8-10-18;1-3-16(2)17-11-13-20(14-12-17)22-15-19-9-6-8-18-7-4-5-10-21(18)19;1-4-10-16(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;1-3-8(2)9-4-6-10(11)7-5-9/h6-14,16-17,21H,5,15H2,1-4H3;4-14,16H,3,15H2,1-2H3;1-15H;4-12H,3H2,1-2H3,(H,19,20,21);4-8,11H,3H2,1-2H3/q;;+1;;/p-1
InChIKeyHICHNNHYIYUJQH-UHFFFAOYSA-M
MW1349.85 g/mol
LogP22.52
Rot. Bonds23

About 4-butan-2-ylphenol;2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;1-[(4-butan-2-ylphenoxy)methyl]naphthalene;1-butan-2-yl-4-(2-phenyl-1-propan-2-yloxyethoxy)benzene;triphenylsulfanium

4-butan-2-ylphenol;2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;1-[(4-butan-2-ylphenoxy)methyl]naphthalene;1-butan-2-yl-4-(2-phenyl-1-propan-2-yloxyethoxy)benzene;triphenylsulfanium (PubChem CID 158485977) has the molecular formula C87H96O9S2 and a molecular weight of 1349.85 g/mol. Its IUPAC name is 4-butan-2-ylphenol;2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;1-[(4-butan-2-ylphenoxy)methyl]naphthalene;1-butan-2-yl-4-(2-phenyl-1-propan-2-yloxyethoxy)benzene;triphenylsulfanium.

Molecular Properties

Compound Name4-butan-2-ylphenol;2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;1-[(4-butan-2-ylphenoxy)methyl]naphthalene;1-butan-2-yl-4-(2-phenyl-1-propan-2-yloxyethoxy)benzene;triphenylsulfanium
PubChem CID158485977
Molecular FormulaC87H96O9S2
Molecular Weight1349.85 g/mol
Exact Mass1348.65
IUPAC Name4-butan-2-ylphenol;2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;1-[(4-butan-2-ylphenoxy)methyl]naphthalene;1-butan-2-yl-4-(2-phenyl-1-propan-2-yloxyethoxy)benzene;triphenylsulfanium
SMILESCCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(=O)c2ccccc2S(=O)(=O)[O-])cc1.CCC(C)c1ccc(OC(Cc2ccccc2)OC(C)C)cc1.CCC(C)c1ccc(OCc2cccc3ccccc23)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C21H28O2.C21H22O.C18H15S.C17H18O5S.C10H14O/c1-5-17(4)19-11-13-20(14-12-19)23-21(22-16(2)3)15-18-9-7-6-8-10-18;1-3-16(2)17-11-13-20(14-12-17)22-15-19-9-6-8-18-7-4-5-10-21(18)19;1-4-10-16(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;1-3-8(2)9-4-6-10(11)7-5-9/h6-14,16-17,21H,5,15H2,1-4H3;4-14,16H,3,15H2,1-2H3;1-15H;4-12H,3H2,1-2H3,(H,19,20,21);4-8,11H,3H2,1-2H3/q;;+1;;/p-1
InChIKeyHICHNNHYIYUJQH-UHFFFAOYSA-M
XLogP22.52
TPSA131.42 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds23
Heavy Atoms98
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001349.85
LogP ≤ 522.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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'}

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Frequently Asked Questions

What is the IUPAC name of 4-butan-2-ylphenol;2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;1-[(4-butan-2-ylphenoxy)methyl]naphthalene;1-butan-2-yl-4-(2-phenyl-1-propan-2-yloxyethoxy)benzene;triphenylsulfanium?
The IUPAC name of 4-butan-2-ylphenol;2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;1-[(4-butan-2-ylphenoxy)methyl]naphthalene;1-butan-2-yl-4-(2-phenyl-1-propan-2-yloxyethoxy)benzene;triphenylsulfanium (CID 158485977) is 4-butan-2-ylphenol;2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;1-[(4-butan-2-ylphenoxy)methyl]naphthalene;1-butan-2-yl-4-(2-phenyl-1-propan-2-yloxyethoxy)benzene;triphenylsulfanium.
What is the SMILES notation for 4-butan-2-ylphenol;2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;1-[(4-butan-2-ylphenoxy)methyl]naphthalene;1-butan-2-yl-4-(2-phenyl-1-propan-2-yloxyethoxy)benzene;triphenylsulfanium?
The canonical SMILES for 4-butan-2-ylphenol;2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;1-[(4-butan-2-ylphenoxy)methyl]naphthalene;1-butan-2-yl-4-(2-phenyl-1-propan-2-yloxyethoxy)benzene;triphenylsulfanium is CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(=O)c2ccccc2S(=O)(=O)[O-])cc1.CCC(C)c1ccc(OC(Cc2ccccc2)OC(C)C)cc1.CCC(C)c1ccc(OCc2cccc3ccccc23)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 4-butan-2-ylphenol;2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;1-[(4-butan-2-ylphenoxy)methyl]naphthalene;1-butan-2-yl-4-(2-phenyl-1-propan-2-yloxyethoxy)benzene;triphenylsulfanium?
The InChIKey is HICHNNHYIYUJQH-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H28O2.C21H22O.C18H15S.C17H18O5S.C10H14O/c1-5-17(4)19-11-13-20(14-12-19)23-21(22-16(2)3)15-18-9-7-6-8-10-18;1-3-16(2)17-11-13-20(14-12-17)22-15-19-9-6-8-18-7-4-5-10-21(18)19;1-4-10-16(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;1-3-8(2)9-4-6-10(11)7-5-9/h6-14,16-17,21H,5,15H2,1-4H3;4-14,16H,3,15H2,1-2H3;1-15H;4-12H,3H2,1-2H3,(H,19,20,21);4-8,11H,3H2,1-2H3/q;;+1;;/p-1.
What are the key properties of 4-butan-2-ylphenol;2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;1-[(4-butan-2-ylphenoxy)methyl]naphthalene;1-butan-2-yl-4-(2-phenyl-1-propan-2-yloxyethoxy)benzene;triphenylsulfanium?
4-butan-2-ylphenol;2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;1-[(4-butan-2-ylphenoxy)methyl]naphthalene;1-butan-2-yl-4-(2-phenyl-1-propan-2-yloxyethoxy)benzene;triphenylsulfanium has a molecular weight of 1349.85 g/mol, XLogP of 22.52, 23 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-ylphenol;2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;1-[(4-butan-2-ylphenoxy)methyl]naphthalene;1-butan-2-yl-4-(2-phenyl-1-propan-2-yloxyethoxy)benzene;triphenylsulfanium is sourced from PubChem (CID 158485977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).