4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butane-1-sulfonic acid

C20H34O4S — CID 170848277

IUPAC4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butane-1-sulfonic acid
SMILESCCC(C)(C)c1ccc(OCCCCS(=O)(=O)O)c(C(C)(C)CC)c1
InChIInChI=1S/C20H34O4S/c1-7-19(3,4)16-11-12-18(17(15-16)20(5,6)8-2)24-13-9-10-14-25(21,22)23/h11-12,15H,7-10,13-14H2,1-6H3,(H,21,22,23)
InChIKeyFRAPTVIASJSGNW-UHFFFAOYSA-N
MW370.56 g/mol
LogP5.11
Rot. Bonds10

About 4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butane-1-sulfonic acid

4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butane-1-sulfonic acid (PubChem CID 170848277) has the molecular formula C20H34O4S and a molecular weight of 370.56 g/mol. Its IUPAC name is 4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butane-1-sulfonic acid.

Molecular Properties

Compound Name4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butane-1-sulfonic acid
PubChem CID170848277
Molecular FormulaC20H34O4S
Molecular Weight370.56 g/mol
Exact Mass370.22
IUPAC Name4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butane-1-sulfonic acid
SMILESCCC(C)(C)c1ccc(OCCCCS(=O)(=O)O)c(C(C)(C)CC)c1
InChIInChI=1S/C20H34O4S/c1-7-19(3,4)16-11-12-18(17(15-16)20(5,6)8-2)24-13-9-10-14-25(21,22)23/h11-12,15H,7-10,13-14H2,1-6H3,(H,21,22,23)
InChIKeyFRAPTVIASJSGNW-UHFFFAOYSA-N
XLogP5.11
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.56
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methoxybutoxy)-2,4-bis(2-methylbutan-2-yl)benzene
CID 145479204
3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propan-1-ol
CID 18957392
1-butoxy-2,4-bis(2-methylbutan-2-yl)benzene;ethane
CID 145478769
N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]methanesulfonamide;methane
CID 158846355
N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-4-hydrazinylbenzenesulfonamide
CID 70362253
N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-2,5-dimethoxybenzenesulfonamide
CID 19681035
3-amino-N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-4-methoxybenzenesulfonamide
CID 4191630
(2S,3R)-2-amino-N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-methylpentanamide
CID 7297103
N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-2-nitrobenzenesulfonamide
CID 19681044
sodium 3,5-bis[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]benzenesulfonate
CID 23684650
1-N,3-N-bis[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-5-methylbenzene-1,3-dicarboxamide
CID 22952679
1-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-(3,4-dimethylphenyl)thiourea
CID 19650324

Frequently Asked Questions

What is the IUPAC name of 4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butane-1-sulfonic acid?
The IUPAC name of 4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butane-1-sulfonic acid (CID 170848277) is 4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butane-1-sulfonic acid.
What is the SMILES notation for 4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butane-1-sulfonic acid?
The canonical SMILES for 4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butane-1-sulfonic acid is CCC(C)(C)c1ccc(OCCCCS(=O)(=O)O)c(C(C)(C)CC)c1.
What is the InChIKey of 4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butane-1-sulfonic acid?
The InChIKey is FRAPTVIASJSGNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O4S/c1-7-19(3,4)16-11-12-18(17(15-16)20(5,6)8-2)24-13-9-10-14-25(21,22)23/h11-12,15H,7-10,13-14H2,1-6H3,(H,21,22,23).
What are the key properties of 4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butane-1-sulfonic acid?
4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butane-1-sulfonic acid has a molecular weight of 370.56 g/mol, XLogP of 5.11, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butane-1-sulfonic acid is sourced from PubChem (CID 170848277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).