5-[4-[4-(4-butan-2-yloxyphenyl)phenoxy]-3-sulfobenzoyl]-2-(2-methylbutan-2-yl)benzenesulfonic acid

C34H36O9S2 — CID 89031179

IUPAC5-[4-[4-(4-butan-2-yloxyphenyl)phenoxy]-3-sulfobenzoyl]-2-(2-methylbutan-2-yl)benzenesulfonic acid
SMILESCCC(C)Oc1ccc(-c2ccc(Oc3ccc(C(=O)c4ccc(C(C)(C)CC)c(S(=O)(=O)O)c4)cc3S(=O)(=O)O)cc2)cc1
InChIInChI=1S/C34H36O9S2/c1-6-22(3)42-27-14-8-23(9-15-27)24-10-16-28(17-11-24)43-30-19-13-26(21-32(30)45(39,40)41)33(35)25-12-18-29(34(4,5)7-2)31(20-25)44(36,37)38/h8-22H,6-7H2,1-5H3,(H,36,37,38)(H,39,40,41)
InChIKeyFLLSKKPBJVLINE-UHFFFAOYSA-N
MW652.79 g/mol
LogP7.74
Rot. Bonds12

About 5-[4-[4-(4-butan-2-yloxyphenyl)phenoxy]-3-sulfobenzoyl]-2-(2-methylbutan-2-yl)benzenesulfonic acid

5-[4-[4-(4-butan-2-yloxyphenyl)phenoxy]-3-sulfobenzoyl]-2-(2-methylbutan-2-yl)benzenesulfonic acid (PubChem CID 89031179) has the molecular formula C34H36O9S2 and a molecular weight of 652.79 g/mol. Its IUPAC name is 5-[4-[4-(4-butan-2-yloxyphenyl)phenoxy]-3-sulfobenzoyl]-2-(2-methylbutan-2-yl)benzenesulfonic acid.

Molecular Properties

Compound Name5-[4-[4-(4-butan-2-yloxyphenyl)phenoxy]-3-sulfobenzoyl]-2-(2-methylbutan-2-yl)benzenesulfonic acid
PubChem CID89031179
Molecular FormulaC34H36O9S2
Molecular Weight652.79 g/mol
Exact Mass652.18
IUPAC Name5-[4-[4-(4-butan-2-yloxyphenyl)phenoxy]-3-sulfobenzoyl]-2-(2-methylbutan-2-yl)benzenesulfonic acid
SMILESCCC(C)Oc1ccc(-c2ccc(Oc3ccc(C(=O)c4ccc(C(C)(C)CC)c(S(=O)(=O)O)c4)cc3S(=O)(=O)O)cc2)cc1
InChIInChI=1S/C34H36O9S2/c1-6-22(3)42-27-14-8-23(9-15-27)24-10-16-28(17-11-24)43-30-19-13-26(21-32(30)45(39,40)41)33(35)25-12-18-29(34(4,5)7-2)31(20-25)44(36,37)38/h8-22H,6-7H2,1-5H3,(H,36,37,38)(H,39,40,41)
InChIKeyFLLSKKPBJVLINE-UHFFFAOYSA-N
XLogP7.74
TPSA144.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.79
LogP ≤ 57.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(4-butan-2-yloxyphenyl)phenoxy]-3-sulfobenzoyl]-2-(2-methylbutan-2-yl)benzenesulfonic acid?
The IUPAC name of 5-[4-[4-(4-butan-2-yloxyphenyl)phenoxy]-3-sulfobenzoyl]-2-(2-methylbutan-2-yl)benzenesulfonic acid (CID 89031179) is 5-[4-[4-(4-butan-2-yloxyphenyl)phenoxy]-3-sulfobenzoyl]-2-(2-methylbutan-2-yl)benzenesulfonic acid.
What is the SMILES notation for 5-[4-[4-(4-butan-2-yloxyphenyl)phenoxy]-3-sulfobenzoyl]-2-(2-methylbutan-2-yl)benzenesulfonic acid?
The canonical SMILES for 5-[4-[4-(4-butan-2-yloxyphenyl)phenoxy]-3-sulfobenzoyl]-2-(2-methylbutan-2-yl)benzenesulfonic acid is CCC(C)Oc1ccc(-c2ccc(Oc3ccc(C(=O)c4ccc(C(C)(C)CC)c(S(=O)(=O)O)c4)cc3S(=O)(=O)O)cc2)cc1.
What is the InChIKey of 5-[4-[4-(4-butan-2-yloxyphenyl)phenoxy]-3-sulfobenzoyl]-2-(2-methylbutan-2-yl)benzenesulfonic acid?
The InChIKey is FLLSKKPBJVLINE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36O9S2/c1-6-22(3)42-27-14-8-23(9-15-27)24-10-16-28(17-11-24)43-30-19-13-26(21-32(30)45(39,40)41)33(35)25-12-18-29(34(4,5)7-2)31(20-25)44(36,37)38/h8-22H,6-7H2,1-5H3,(H,36,37,38)(H,39,40,41).
What are the key properties of 5-[4-[4-(4-butan-2-yloxyphenyl)phenoxy]-3-sulfobenzoyl]-2-(2-methylbutan-2-yl)benzenesulfonic acid?
5-[4-[4-(4-butan-2-yloxyphenyl)phenoxy]-3-sulfobenzoyl]-2-(2-methylbutan-2-yl)benzenesulfonic acid has a molecular weight of 652.79 g/mol, XLogP of 7.74, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-(4-butan-2-yloxyphenyl)phenoxy]-3-sulfobenzoyl]-2-(2-methylbutan-2-yl)benzenesulfonic acid is sourced from PubChem (CID 89031179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).