3-dodecyl-2-hydroxy-4-propan-2-ylbenzenesulfonic acid

C21H36O4S — CID 20518048

IUPAC3-dodecyl-2-hydroxy-4-propan-2-ylbenzenesulfonic acid
SMILESCCCCCCCCCCCCc1c(C(C)C)ccc(S(=O)(=O)O)c1O
InChIInChI=1S/C21H36O4S/c1-4-5-6-7-8-9-10-11-12-13-14-19-18(17(2)3)15-16-20(21(19)22)26(23,24)25/h15-17,22H,4-14H2,1-3H3,(H,23,24,25)
InChIKeyNQZCULMSNZXINQ-UHFFFAOYSA-N
MW384.58 g/mol
LogP6.23
Rot. Bonds13

About 3-dodecyl-2-hydroxy-4-propan-2-ylbenzenesulfonic acid

3-dodecyl-2-hydroxy-4-propan-2-ylbenzenesulfonic acid (PubChem CID 20518048) has the molecular formula C21H36O4S and a molecular weight of 384.58 g/mol. Its IUPAC name is 3-dodecyl-2-hydroxy-4-propan-2-ylbenzenesulfonic acid.

Molecular Properties

Compound Name3-dodecyl-2-hydroxy-4-propan-2-ylbenzenesulfonic acid
PubChem CID20518048
Molecular FormulaC21H36O4S
Molecular Weight384.58 g/mol
Exact Mass384.23
IUPAC Name3-dodecyl-2-hydroxy-4-propan-2-ylbenzenesulfonic acid
SMILESCCCCCCCCCCCCc1c(C(C)C)ccc(S(=O)(=O)O)c1O
InChIInChI=1S/C21H36O4S/c1-4-5-6-7-8-9-10-11-12-13-14-19-18(17(2)3)15-16-20(21(19)22)26(23,24)25/h15-17,22H,4-14H2,1-3H3,(H,23,24,25)
InChIKeyNQZCULMSNZXINQ-UHFFFAOYSA-N
XLogP6.23
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.58
LogP ≤ 56.23
H-Bond Donors ≤ 52
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

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CID 101294970
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CID 18411323
2-hydroxy-3-octadecylbenzenesulfonic acid
CID 20563300
azane;3,4-dimethyl-2-nonylbenzenesulfonic acid
CID 173344660
3,4-dioctylbenzene-1,2-disulfonic acid
CID 18944593
sodium 2,3-di(nonyl)-4-sulfophenolate
CID 170846726
3-methyl-2-tetracosylbenzenesulfonic acid
CID 139807839
2,3-di(heptadecyl)benzenesulfonic acid
CID 122610837
2-hexadecyl-4-hydroxybenzenesulfonic acid
CID 101301390
2-hydroxy-3-methyl-5-nonylbenzenesulfonic acid
CID 19033675
4-methyl-2-octadecylbenzenesulfonic acid
CID 54163879

Frequently Asked Questions

What is the IUPAC name of 3-dodecyl-2-hydroxy-4-propan-2-ylbenzenesulfonic acid?
The IUPAC name of 3-dodecyl-2-hydroxy-4-propan-2-ylbenzenesulfonic acid (CID 20518048) is 3-dodecyl-2-hydroxy-4-propan-2-ylbenzenesulfonic acid.
What is the SMILES notation for 3-dodecyl-2-hydroxy-4-propan-2-ylbenzenesulfonic acid?
The canonical SMILES for 3-dodecyl-2-hydroxy-4-propan-2-ylbenzenesulfonic acid is CCCCCCCCCCCCc1c(C(C)C)ccc(S(=O)(=O)O)c1O.
What is the InChIKey of 3-dodecyl-2-hydroxy-4-propan-2-ylbenzenesulfonic acid?
The InChIKey is NQZCULMSNZXINQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O4S/c1-4-5-6-7-8-9-10-11-12-13-14-19-18(17(2)3)15-16-20(21(19)22)26(23,24)25/h15-17,22H,4-14H2,1-3H3,(H,23,24,25).
What are the key properties of 3-dodecyl-2-hydroxy-4-propan-2-ylbenzenesulfonic acid?
3-dodecyl-2-hydroxy-4-propan-2-ylbenzenesulfonic acid has a molecular weight of 384.58 g/mol, XLogP of 6.23, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dodecyl-2-hydroxy-4-propan-2-ylbenzenesulfonic acid is sourced from PubChem (CID 20518048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).