4-[2-[3,5-bis(2-hydroxypropan-2-yl)phenoxy]acetyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate

C24H31O8S- — CID 164731940

IUPAC4-[2-[3,5-bis(2-hydroxypropan-2-yl)phenoxy]acetyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate
SMILESCc1cc(S(=O)(=O)[O-])c(C(C)C)cc1OC(=O)COc1cc(C(C)(C)O)cc(C(C)(C)O)c1
InChIInChI=1S/C24H32O8S/c1-14(2)19-12-20(15(3)8-21(19)33(28,29)30)32-22(25)13-31-18-10-16(23(4,5)26)9-17(11-18)24(6,7)27/h8-12,14,26-27H,13H2,1-7H3,(H,28,29,30)/p-1
InChIKeyXBQBTOMRLSFNJB-UHFFFAOYSA-M
MW479.57 g/mol
LogP3.46
Rot. Bonds8

About 4-[2-[3,5-bis(2-hydroxypropan-2-yl)phenoxy]acetyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate

4-[2-[3,5-bis(2-hydroxypropan-2-yl)phenoxy]acetyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate (PubChem CID 164731940) has the molecular formula C24H31O8S- and a molecular weight of 479.57 g/mol. Its IUPAC name is 4-[2-[3,5-bis(2-hydroxypropan-2-yl)phenoxy]acetyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate.

Molecular Properties

Compound Name4-[2-[3,5-bis(2-hydroxypropan-2-yl)phenoxy]acetyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate
PubChem CID164731940
Molecular FormulaC24H31O8S-
Molecular Weight479.57 g/mol
Exact Mass479.17
IUPAC Name4-[2-[3,5-bis(2-hydroxypropan-2-yl)phenoxy]acetyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate
SMILESCc1cc(S(=O)(=O)[O-])c(C(C)C)cc1OC(=O)COc1cc(C(C)(C)O)cc(C(C)(C)O)c1
InChIInChI=1S/C24H32O8S/c1-14(2)19-12-20(15(3)8-21(19)33(28,29)30)32-22(25)13-31-18-10-16(23(4,5)26)9-17(11-18)24(6,7)27/h8-12,14,26-27H,13H2,1-7H3,(H,28,29,30)/p-1
InChIKeyXBQBTOMRLSFNJB-UHFFFAOYSA-M
XLogP3.46
TPSA133.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.57
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[3,5-bis(2-hydroxypropan-2-yl)phenoxy]acetyl]oxy-2,6-di(propan-2-yl)benzenesulfonate
CID 164731968
4-[2-(2-fluoro-4-hydroxy-6-iodophenoxy)acetyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate
CID 170531449
4-[3,5-di(propan-2-yl)benzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate
CID 140708469
4-[4-(4-iodobenzoyl)oxybutanoyloxy]-5-methyl-2-propan-2-ylbenzenesulfonate
CID 170531050
4-(2,3-diiodobenzoyl)oxy-5-methyl-2-propan-2-ylbenzenesulfonate
CID 170530917
4-acetamido-5-methyl-2-propan-2-ylbenzenesulfonate
CID 177277130
2-(2-methyl-5-propan-2-yl-4-sulfamoylphenoxy)acetic acid
CID 81005006
4-ethoxy-5-methyl-2-propan-2-ylbenzenesulfonic acid
CID 176845906
4-(15,16-dimethyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl)oxy-5-methyl-2-propan-2-ylbenzenesulfonate
CID 176879737
4-[2-(2-iodobenzoyl)oxyacetyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonic acid
CID 170531462
5-methyl-2-propan-2-yl-4-(2,3,5-triiodophenyl)sulfonyloxybenzenesulfonate
CID 176636680
5-methyl-4-(2,3,4,5,6-pentaiodobenzoyl)oxy-2-propan-2-ylbenzenesulfonic acid
CID 170531373

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3,5-bis(2-hydroxypropan-2-yl)phenoxy]acetyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate?
The IUPAC name of 4-[2-[3,5-bis(2-hydroxypropan-2-yl)phenoxy]acetyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate (CID 164731940) is 4-[2-[3,5-bis(2-hydroxypropan-2-yl)phenoxy]acetyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate.
What is the SMILES notation for 4-[2-[3,5-bis(2-hydroxypropan-2-yl)phenoxy]acetyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate?
The canonical SMILES for 4-[2-[3,5-bis(2-hydroxypropan-2-yl)phenoxy]acetyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate is Cc1cc(S(=O)(=O)[O-])c(C(C)C)cc1OC(=O)COc1cc(C(C)(C)O)cc(C(C)(C)O)c1.
What is the InChIKey of 4-[2-[3,5-bis(2-hydroxypropan-2-yl)phenoxy]acetyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate?
The InChIKey is XBQBTOMRLSFNJB-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H32O8S/c1-14(2)19-12-20(15(3)8-21(19)33(28,29)30)32-22(25)13-31-18-10-16(23(4,5)26)9-17(11-18)24(6,7)27/h8-12,14,26-27H,13H2,1-7H3,(H,28,29,30)/p-1.
What are the key properties of 4-[2-[3,5-bis(2-hydroxypropan-2-yl)phenoxy]acetyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate?
4-[2-[3,5-bis(2-hydroxypropan-2-yl)phenoxy]acetyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate has a molecular weight of 479.57 g/mol, XLogP of 3.46, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3,5-bis(2-hydroxypropan-2-yl)phenoxy]acetyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate is sourced from PubChem (CID 164731940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).