4-methylbenzenesulfonic acid;(4-pentyl-1-bicyclo[2.2.2]octanyl)methanol

C21H34O4S — CID 71420971

IUPAC4-methylbenzenesulfonic acid;(4-pentyl-1-bicyclo[2.2.2]octanyl)methanol
SMILESCCCCCC12CCC(CO)(CC1)CC2.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C14H26O.C7H8O3S/c1-2-3-4-5-13-6-9-14(12-15,10-7-13)11-8-13;1-6-2-4-7(5-3-6)11(8,9)10/h15H,2-12H2,1H3;2-5H,1H3,(H,8,9,10)
InChIKeyFWKDSERIMMJUEN-UHFFFAOYSA-N
MW382.57 g/mol
LogP5.14
Rot. Bonds6

About 4-methylbenzenesulfonic acid;(4-pentyl-1-bicyclo[2.2.2]octanyl)methanol

4-methylbenzenesulfonic acid;(4-pentyl-1-bicyclo[2.2.2]octanyl)methanol (PubChem CID 71420971) has the molecular formula C21H34O4S and a molecular weight of 382.57 g/mol. Its IUPAC name is 4-methylbenzenesulfonic acid;(4-pentyl-1-bicyclo[2.2.2]octanyl)methanol.

Molecular Properties

Compound Name4-methylbenzenesulfonic acid;(4-pentyl-1-bicyclo[2.2.2]octanyl)methanol
PubChem CID71420971
Molecular FormulaC21H34O4S
Molecular Weight382.57 g/mol
Exact Mass382.22
IUPAC Name4-methylbenzenesulfonic acid;(4-pentyl-1-bicyclo[2.2.2]octanyl)methanol
SMILESCCCCCC12CCC(CO)(CC1)CC2.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C14H26O.C7H8O3S/c1-2-3-4-5-13-6-9-14(12-15,10-7-13)11-8-13;1-6-2-4-7(5-3-6)11(8,9)10/h15H,2-12H2,1H3;2-5H,1H3,(H,8,9,10)
InChIKeyFWKDSERIMMJUEN-UHFFFAOYSA-N
XLogP5.14
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.57
LogP ≤ 55.14
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 162157785
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4-methylbenzenesulfonic acid
CID 157221593
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CID 174462919
heptan-2-ol;4-methylbenzenesulfonic acid
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CID 87344110

Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenesulfonic acid;(4-pentyl-1-bicyclo[2.2.2]octanyl)methanol?
The IUPAC name of 4-methylbenzenesulfonic acid;(4-pentyl-1-bicyclo[2.2.2]octanyl)methanol (CID 71420971) is 4-methylbenzenesulfonic acid;(4-pentyl-1-bicyclo[2.2.2]octanyl)methanol.
What is the SMILES notation for 4-methylbenzenesulfonic acid;(4-pentyl-1-bicyclo[2.2.2]octanyl)methanol?
The canonical SMILES for 4-methylbenzenesulfonic acid;(4-pentyl-1-bicyclo[2.2.2]octanyl)methanol is CCCCCC12CCC(CO)(CC1)CC2.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-methylbenzenesulfonic acid;(4-pentyl-1-bicyclo[2.2.2]octanyl)methanol?
The InChIKey is FWKDSERIMMJUEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O.C7H8O3S/c1-2-3-4-5-13-6-9-14(12-15,10-7-13)11-8-13;1-6-2-4-7(5-3-6)11(8,9)10/h15H,2-12H2,1H3;2-5H,1H3,(H,8,9,10).
What are the key properties of 4-methylbenzenesulfonic acid;(4-pentyl-1-bicyclo[2.2.2]octanyl)methanol?
4-methylbenzenesulfonic acid;(4-pentyl-1-bicyclo[2.2.2]octanyl)methanol has a molecular weight of 382.57 g/mol, XLogP of 5.14, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonic acid;(4-pentyl-1-bicyclo[2.2.2]octanyl)methanol is sourced from PubChem (CID 71420971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).