4-hydroxy-3,5-bis(2-methylbutan-2-yl)benzenesulfonic acid

C16H26O4S — CID 87316224

IUPAC4-hydroxy-3,5-bis(2-methylbutan-2-yl)benzenesulfonic acid
SMILESCCC(C)(C)c1cc(S(=O)(=O)O)cc(C(C)(C)CC)c1O
InChIInChI=1S/C16H26O4S/c1-7-15(3,4)12-9-11(21(18,19)20)10-13(14(12)17)16(5,6)8-2/h9-10,17H,7-8H2,1-6H3,(H,18,19,20)
InChIKeyPRXDQTMBFNVRIW-UHFFFAOYSA-N
MW314.45 g/mol
LogP4.01
Rot. Bonds5

About 4-hydroxy-3,5-bis(2-methylbutan-2-yl)benzenesulfonic acid

4-hydroxy-3,5-bis(2-methylbutan-2-yl)benzenesulfonic acid (PubChem CID 87316224) has the molecular formula C16H26O4S and a molecular weight of 314.45 g/mol. Its IUPAC name is 4-hydroxy-3,5-bis(2-methylbutan-2-yl)benzenesulfonic acid.

Molecular Properties

Compound Name4-hydroxy-3,5-bis(2-methylbutan-2-yl)benzenesulfonic acid
PubChem CID87316224
Molecular FormulaC16H26O4S
Molecular Weight314.45 g/mol
Exact Mass314.16
IUPAC Name4-hydroxy-3,5-bis(2-methylbutan-2-yl)benzenesulfonic acid
SMILESCCC(C)(C)c1cc(S(=O)(=O)O)cc(C(C)(C)CC)c1O
InChIInChI=1S/C16H26O4S/c1-7-15(3,4)12-9-11(21(18,19)20)10-13(14(12)17)16(5,6)8-2/h9-10,17H,7-8H2,1-6H3,(H,18,19,20)
InChIKeyPRXDQTMBFNVRIW-UHFFFAOYSA-N
XLogP4.01
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.45
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 4-hydroxy-3,5-bis(2-methylbutan-2-yl)benzenesulfonic acid?
The IUPAC name of 4-hydroxy-3,5-bis(2-methylbutan-2-yl)benzenesulfonic acid (CID 87316224) is 4-hydroxy-3,5-bis(2-methylbutan-2-yl)benzenesulfonic acid.
What is the SMILES notation for 4-hydroxy-3,5-bis(2-methylbutan-2-yl)benzenesulfonic acid?
The canonical SMILES for 4-hydroxy-3,5-bis(2-methylbutan-2-yl)benzenesulfonic acid is CCC(C)(C)c1cc(S(=O)(=O)O)cc(C(C)(C)CC)c1O.
What is the InChIKey of 4-hydroxy-3,5-bis(2-methylbutan-2-yl)benzenesulfonic acid?
The InChIKey is PRXDQTMBFNVRIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O4S/c1-7-15(3,4)12-9-11(21(18,19)20)10-13(14(12)17)16(5,6)8-2/h9-10,17H,7-8H2,1-6H3,(H,18,19,20).
What are the key properties of 4-hydroxy-3,5-bis(2-methylbutan-2-yl)benzenesulfonic acid?
4-hydroxy-3,5-bis(2-methylbutan-2-yl)benzenesulfonic acid has a molecular weight of 314.45 g/mol, XLogP of 4.01, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3,5-bis(2-methylbutan-2-yl)benzenesulfonic acid is sourced from PubChem (CID 87316224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).