5-methyl-2-propan-2-yl-4-[2,4,6-tri(propan-2-yl)phenyl]sulfinyloxybenzenesulfonic acid

C25H36O5S2 — CID 130336069

IUPAC5-methyl-2-propan-2-yl-4-[2,4,6-tri(propan-2-yl)phenyl]sulfinyloxybenzenesulfonic acid
SMILESCc1cc(S(=O)(=O)O)c(C(C)C)cc1OS(=O)c1c(C(C)C)cc(C(C)C)cc1C(C)C
InChIInChI=1S/C25H36O5S2/c1-14(2)19-11-21(16(5)6)25(22(12-19)17(7)8)31(26)30-23-13-20(15(3)4)24(10-18(23)9)32(27,28)29/h10-17H,1-9H3,(H,27,28,29)
InChIKeyVILRCAIELPGVHN-UHFFFAOYSA-N
MW480.69 g/mol
LogP6.84
Rot. Bonds8

About 5-methyl-2-propan-2-yl-4-[2,4,6-tri(propan-2-yl)phenyl]sulfinyloxybenzenesulfonic acid

5-methyl-2-propan-2-yl-4-[2,4,6-tri(propan-2-yl)phenyl]sulfinyloxybenzenesulfonic acid (PubChem CID 130336069) has the molecular formula C25H36O5S2 and a molecular weight of 480.69 g/mol. Its IUPAC name is 5-methyl-2-propan-2-yl-4-[2,4,6-tri(propan-2-yl)phenyl]sulfinyloxybenzenesulfonic acid.

Molecular Properties

Compound Name5-methyl-2-propan-2-yl-4-[2,4,6-tri(propan-2-yl)phenyl]sulfinyloxybenzenesulfonic acid
PubChem CID130336069
Molecular FormulaC25H36O5S2
Molecular Weight480.69 g/mol
Exact Mass480.20
IUPAC Name5-methyl-2-propan-2-yl-4-[2,4,6-tri(propan-2-yl)phenyl]sulfinyloxybenzenesulfonic acid
SMILESCc1cc(S(=O)(=O)O)c(C(C)C)cc1OS(=O)c1c(C(C)C)cc(C(C)C)cc1C(C)C
InChIInChI=1S/C25H36O5S2/c1-14(2)19-11-21(16(5)6)25(22(12-19)17(7)8)31(26)30-23-13-20(15(3)4)24(10-18(23)9)32(27,28)29/h10-17H,1-9H3,(H,27,28,29)
InChIKeyVILRCAIELPGVHN-UHFFFAOYSA-N
XLogP6.84
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.69
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-methyl-2-propan-2-yl-4-[2,4,6-tri(propan-2-yl)phenyl]sulfinyloxybenzenesulfonic acid?
The IUPAC name of 5-methyl-2-propan-2-yl-4-[2,4,6-tri(propan-2-yl)phenyl]sulfinyloxybenzenesulfonic acid (CID 130336069) is 5-methyl-2-propan-2-yl-4-[2,4,6-tri(propan-2-yl)phenyl]sulfinyloxybenzenesulfonic acid.
What is the SMILES notation for 5-methyl-2-propan-2-yl-4-[2,4,6-tri(propan-2-yl)phenyl]sulfinyloxybenzenesulfonic acid?
The canonical SMILES for 5-methyl-2-propan-2-yl-4-[2,4,6-tri(propan-2-yl)phenyl]sulfinyloxybenzenesulfonic acid is Cc1cc(S(=O)(=O)O)c(C(C)C)cc1OS(=O)c1c(C(C)C)cc(C(C)C)cc1C(C)C.
What is the InChIKey of 5-methyl-2-propan-2-yl-4-[2,4,6-tri(propan-2-yl)phenyl]sulfinyloxybenzenesulfonic acid?
The InChIKey is VILRCAIELPGVHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36O5S2/c1-14(2)19-11-21(16(5)6)25(22(12-19)17(7)8)31(26)30-23-13-20(15(3)4)24(10-18(23)9)32(27,28)29/h10-17H,1-9H3,(H,27,28,29).
What are the key properties of 5-methyl-2-propan-2-yl-4-[2,4,6-tri(propan-2-yl)phenyl]sulfinyloxybenzenesulfonic acid?
5-methyl-2-propan-2-yl-4-[2,4,6-tri(propan-2-yl)phenyl]sulfinyloxybenzenesulfonic acid has a molecular weight of 480.69 g/mol, XLogP of 6.84, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-propan-2-yl-4-[2,4,6-tri(propan-2-yl)phenyl]sulfinyloxybenzenesulfonic acid is sourced from PubChem (CID 130336069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).