2-(2-methylbutan-2-yl)-5-[4-[4-(3-methylpentan-3-yloxy)phenoxy]-3-sulfophenyl]sulfonylbenzenesulfonic acid

C29H36O10S3 — CID 89031187

IUPAC2-(2-methylbutan-2-yl)-5-[4-[4-(3-methylpentan-3-yloxy)phenoxy]-3-sulfophenyl]sulfonylbenzenesulfonic acid
SMILESCCC(C)(CC)Oc1ccc(Oc2ccc(S(=O)(=O)c3ccc(C(C)(C)CC)c(S(=O)(=O)O)c3)cc2S(=O)(=O)O)cc1
InChIInChI=1S/C29H36O10S3/c1-7-28(4,5)24-16-14-22(18-26(24)41(32,33)34)40(30,31)23-15-17-25(27(19-23)42(35,36)37)38-20-10-12-21(13-11-20)39-29(6,8-2)9-3/h10-19H,7-9H2,1-6H3,(H,32,33,34)(H,35,36,37)
InChIKeySLNKWZSDFKYGSE-UHFFFAOYSA-N
MW640.80 g/mol
LogP6.45
Rot. Bonds12

About 2-(2-methylbutan-2-yl)-5-[4-[4-(3-methylpentan-3-yloxy)phenoxy]-3-sulfophenyl]sulfonylbenzenesulfonic acid

2-(2-methylbutan-2-yl)-5-[4-[4-(3-methylpentan-3-yloxy)phenoxy]-3-sulfophenyl]sulfonylbenzenesulfonic acid (PubChem CID 89031187) has the molecular formula C29H36O10S3 and a molecular weight of 640.80 g/mol. Its IUPAC name is 2-(2-methylbutan-2-yl)-5-[4-[4-(3-methylpentan-3-yloxy)phenoxy]-3-sulfophenyl]sulfonylbenzenesulfonic acid.

Molecular Properties

Compound Name2-(2-methylbutan-2-yl)-5-[4-[4-(3-methylpentan-3-yloxy)phenoxy]-3-sulfophenyl]sulfonylbenzenesulfonic acid
PubChem CID89031187
Molecular FormulaC29H36O10S3
Molecular Weight640.80 g/mol
Exact Mass640.15
IUPAC Name2-(2-methylbutan-2-yl)-5-[4-[4-(3-methylpentan-3-yloxy)phenoxy]-3-sulfophenyl]sulfonylbenzenesulfonic acid
SMILESCCC(C)(CC)Oc1ccc(Oc2ccc(S(=O)(=O)c3ccc(C(C)(C)CC)c(S(=O)(=O)O)c3)cc2S(=O)(=O)O)cc1
InChIInChI=1S/C29H36O10S3/c1-7-28(4,5)24-16-14-22(18-26(24)41(32,33)34)40(30,31)23-15-17-25(27(19-23)42(35,36)37)38-20-10-12-21(13-11-20)39-29(6,8-2)9-3/h10-19H,7-9H2,1-6H3,(H,32,33,34)(H,35,36,37)
InChIKeySLNKWZSDFKYGSE-UHFFFAOYSA-N
XLogP6.45
TPSA161.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.80
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(3-methylpentan-3-yloxy)phenyl]propan-2-yl]phenoxy]-3-sulfophenyl]sulfonyl-2-(3-methylpentan-3-yl)benzenesulfonic acid
CID 89365720
5-[4-[4-[4-[2,3-dimethyl-3-[4-[4-[4-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]phenoxy]-3-sulfophenyl]sulfonyl-2-sulfophenyl]pentan-2-yl]oxyphenyl]phenoxy]-3-sulfophenyl]sulfonyl-2-(2-methylbutan-2-yl)benzenesulfonic acid
CID 89201501
2-tert-butyl-5-[4-[4-[4-[(2-methylpropan-2-yl)oxy]phenoxy]phenoxy]-3-sulfophenyl]sulfonylbenzenesulfonic acid
CID 144898568
5-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(2-methylbutan-2-yloxy)phenyl]propan-2-yl]phenoxy]-3-sulfophenyl]sulfonyl-2-(3-methylpentan-3-yl)benzenesulfonic acid
CID 88589131
5-[4-[4-[4-(2-methylbutan-2-yl)phenyl]sulfonylphenoxy]-3-sulfophenyl]-2-[4-[4-[4-[(2-methylpropan-2-yl)oxy]phenoxy]benzoyl]phenoxy]benzenesulfonic acid
CID 89031191
5-[4-[4-(4-butan-2-yloxyphenyl)phenoxy]-3-sulfobenzoyl]-2-(2-methylbutan-2-yl)benzenesulfonic acid
CID 89031179
2-tert-butyl-5-[4-[4-(4-tert-butylphenyl)sulfonylphenoxy]-3-sulfophenyl]benzenesulfonic acid
CID 89065484
2-[4-(4-methoxyphenyl)phenoxy]-5-[4-[4-(4-methoxyphenyl)phenoxy]phenyl]sulfonylbenzenesulfonic acid
CID 58185878
5-[1,1,1,3,3,3-hexafluoro-2-[4-(2-methylbutan-2-yloxy)-3-sulfophenyl]propan-2-yl]-2-[4-(4-propan-2-ylphenyl)sulfonylphenoxy]benzenesulfonic acid
CID 88960516
5-[1,1,1,3,3,3-hexafluoro-2-[4-(3-methylpentan-3-yloxy)-3-sulfophenyl]propan-2-yl]-2-[4-[4-(2-methylbutan-2-yl)benzoyl]phenoxy]benzenesulfonic acid
CID 89370211
2,5-bis[4-(4-methylphenyl)sulfonylphenoxy]benzenesulfonic acid
CID 58944105
2-[4-(4-tert-butyl-3-sulfophenyl)sulfonyl-2-sulfophenoxy]-5-[2-(4-propan-2-yloxy-3-sulfophenyl)propan-2-yl]benzenesulfonic acid
CID 89042654

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylbutan-2-yl)-5-[4-[4-(3-methylpentan-3-yloxy)phenoxy]-3-sulfophenyl]sulfonylbenzenesulfonic acid?
The IUPAC name of 2-(2-methylbutan-2-yl)-5-[4-[4-(3-methylpentan-3-yloxy)phenoxy]-3-sulfophenyl]sulfonylbenzenesulfonic acid (CID 89031187) is 2-(2-methylbutan-2-yl)-5-[4-[4-(3-methylpentan-3-yloxy)phenoxy]-3-sulfophenyl]sulfonylbenzenesulfonic acid.
What is the SMILES notation for 2-(2-methylbutan-2-yl)-5-[4-[4-(3-methylpentan-3-yloxy)phenoxy]-3-sulfophenyl]sulfonylbenzenesulfonic acid?
The canonical SMILES for 2-(2-methylbutan-2-yl)-5-[4-[4-(3-methylpentan-3-yloxy)phenoxy]-3-sulfophenyl]sulfonylbenzenesulfonic acid is CCC(C)(CC)Oc1ccc(Oc2ccc(S(=O)(=O)c3ccc(C(C)(C)CC)c(S(=O)(=O)O)c3)cc2S(=O)(=O)O)cc1.
What is the InChIKey of 2-(2-methylbutan-2-yl)-5-[4-[4-(3-methylpentan-3-yloxy)phenoxy]-3-sulfophenyl]sulfonylbenzenesulfonic acid?
The InChIKey is SLNKWZSDFKYGSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36O10S3/c1-7-28(4,5)24-16-14-22(18-26(24)41(32,33)34)40(30,31)23-15-17-25(27(19-23)42(35,36)37)38-20-10-12-21(13-11-20)39-29(6,8-2)9-3/h10-19H,7-9H2,1-6H3,(H,32,33,34)(H,35,36,37).
What are the key properties of 2-(2-methylbutan-2-yl)-5-[4-[4-(3-methylpentan-3-yloxy)phenoxy]-3-sulfophenyl]sulfonylbenzenesulfonic acid?
2-(2-methylbutan-2-yl)-5-[4-[4-(3-methylpentan-3-yloxy)phenoxy]-3-sulfophenyl]sulfonylbenzenesulfonic acid has a molecular weight of 640.80 g/mol, XLogP of 6.45, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylbutan-2-yl)-5-[4-[4-(3-methylpentan-3-yloxy)phenoxy]-3-sulfophenyl]sulfonylbenzenesulfonic acid is sourced from PubChem (CID 89031187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).