2,6-di(propan-2-yl)-4-[1-(2,4,6-trimethylphenyl)sulfonyloxypropan-2-yl]benzenesulfonic acid

C24H34O6S2 — CID 129150190

IUPAC2,6-di(propan-2-yl)-4-[1-(2,4,6-trimethylphenyl)sulfonyloxypropan-2-yl]benzenesulfonic acid
SMILESCc1cc(C)c(S(=O)(=O)OCC(C)c2cc(C(C)C)c(S(=O)(=O)O)c(C(C)C)c2)c(C)c1
InChIInChI=1S/C24H34O6S2/c1-14(2)21-11-20(12-22(15(3)4)24(21)31(25,26)27)19(8)13-30-32(28,29)23-17(6)9-16(5)10-18(23)7/h9-12,14-15,19H,13H2,1-8H3,(H,25,26,27)
InChIKeyMHHXMJWBOIFKID-UHFFFAOYSA-N
MW482.66 g/mol
LogP5.61
Rot. Bonds8

About 2,6-di(propan-2-yl)-4-[1-(2,4,6-trimethylphenyl)sulfonyloxypropan-2-yl]benzenesulfonic acid

2,6-di(propan-2-yl)-4-[1-(2,4,6-trimethylphenyl)sulfonyloxypropan-2-yl]benzenesulfonic acid (PubChem CID 129150190) has the molecular formula C24H34O6S2 and a molecular weight of 482.66 g/mol. Its IUPAC name is 2,6-di(propan-2-yl)-4-[1-(2,4,6-trimethylphenyl)sulfonyloxypropan-2-yl]benzenesulfonic acid.

Molecular Properties

Compound Name2,6-di(propan-2-yl)-4-[1-(2,4,6-trimethylphenyl)sulfonyloxypropan-2-yl]benzenesulfonic acid
PubChem CID129150190
Molecular FormulaC24H34O6S2
Molecular Weight482.66 g/mol
Exact Mass482.18
IUPAC Name2,6-di(propan-2-yl)-4-[1-(2,4,6-trimethylphenyl)sulfonyloxypropan-2-yl]benzenesulfonic acid
SMILESCc1cc(C)c(S(=O)(=O)OCC(C)c2cc(C(C)C)c(S(=O)(=O)O)c(C(C)C)c2)c(C)c1
InChIInChI=1S/C24H34O6S2/c1-14(2)21-11-20(12-22(15(3)4)24(21)31(25,26)27)19(8)13-30-32(28,29)23-17(6)9-16(5)10-18(23)7/h9-12,14-15,19H,13H2,1-8H3,(H,25,26,27)
InChIKeyMHHXMJWBOIFKID-UHFFFAOYSA-N
XLogP5.61
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.66
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-di(propan-2-yl)-4-[1-(2,4,6-trimethylphenyl)sulfonyloxypropan-2-yl]benzenesulfonic acid?
The IUPAC name of 2,6-di(propan-2-yl)-4-[1-(2,4,6-trimethylphenyl)sulfonyloxypropan-2-yl]benzenesulfonic acid (CID 129150190) is 2,6-di(propan-2-yl)-4-[1-(2,4,6-trimethylphenyl)sulfonyloxypropan-2-yl]benzenesulfonic acid.
What is the SMILES notation for 2,6-di(propan-2-yl)-4-[1-(2,4,6-trimethylphenyl)sulfonyloxypropan-2-yl]benzenesulfonic acid?
The canonical SMILES for 2,6-di(propan-2-yl)-4-[1-(2,4,6-trimethylphenyl)sulfonyloxypropan-2-yl]benzenesulfonic acid is Cc1cc(C)c(S(=O)(=O)OCC(C)c2cc(C(C)C)c(S(=O)(=O)O)c(C(C)C)c2)c(C)c1.
What is the InChIKey of 2,6-di(propan-2-yl)-4-[1-(2,4,6-trimethylphenyl)sulfonyloxypropan-2-yl]benzenesulfonic acid?
The InChIKey is MHHXMJWBOIFKID-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34O6S2/c1-14(2)21-11-20(12-22(15(3)4)24(21)31(25,26)27)19(8)13-30-32(28,29)23-17(6)9-16(5)10-18(23)7/h9-12,14-15,19H,13H2,1-8H3,(H,25,26,27).
What are the key properties of 2,6-di(propan-2-yl)-4-[1-(2,4,6-trimethylphenyl)sulfonyloxypropan-2-yl]benzenesulfonic acid?
2,6-di(propan-2-yl)-4-[1-(2,4,6-trimethylphenyl)sulfonyloxypropan-2-yl]benzenesulfonic acid has a molecular weight of 482.66 g/mol, XLogP of 5.61, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-di(propan-2-yl)-4-[1-(2,4,6-trimethylphenyl)sulfonyloxypropan-2-yl]benzenesulfonic acid is sourced from PubChem (CID 129150190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).