5-hydroxy-2-methylbenzenesulfonic acid;4-pentyl-1-phenylpentane-1,5-diol

C23H34O6S — CID 88671500

IUPAC5-hydroxy-2-methylbenzenesulfonic acid;4-pentyl-1-phenylpentane-1,5-diol
SMILESCCCCCC(CO)CCC(O)c1ccccc1.Cc1ccc(O)cc1S(=O)(=O)O
InChIInChI=1S/C16H26O2.C7H8O4S/c1-2-3-5-8-14(13-17)11-12-16(18)15-9-6-4-7-10-15;1-5-2-3-6(8)4-7(5)12(9,10)11/h4,6-7,9-10,14,16-18H,2-3,5,8,11-13H2,1H3;2-4,8H,1H3,(H,9,10,11)
InChIKeyLWCHOKWZELZUAQ-UHFFFAOYSA-N
MW438.59 g/mol
LogP4.64
Rot. Bonds10

About 5-hydroxy-2-methylbenzenesulfonic acid;4-pentyl-1-phenylpentane-1,5-diol

5-hydroxy-2-methylbenzenesulfonic acid;4-pentyl-1-phenylpentane-1,5-diol (PubChem CID 88671500) has the molecular formula C23H34O6S and a molecular weight of 438.59 g/mol. Its IUPAC name is 5-hydroxy-2-methylbenzenesulfonic acid;4-pentyl-1-phenylpentane-1,5-diol.

Molecular Properties

Compound Name5-hydroxy-2-methylbenzenesulfonic acid;4-pentyl-1-phenylpentane-1,5-diol
PubChem CID88671500
Molecular FormulaC23H34O6S
Molecular Weight438.59 g/mol
Exact Mass438.21
IUPAC Name5-hydroxy-2-methylbenzenesulfonic acid;4-pentyl-1-phenylpentane-1,5-diol
SMILESCCCCCC(CO)CCC(O)c1ccccc1.Cc1ccc(O)cc1S(=O)(=O)O
InChIInChI=1S/C16H26O2.C7H8O4S/c1-2-3-5-8-14(13-17)11-12-16(18)15-9-6-4-7-10-15;1-5-2-3-6(8)4-7(5)12(9,10)11/h4,6-7,9-10,14,16-18H,2-3,5,8,11-13H2,1H3;2-4,8H,1H3,(H,9,10,11)
InChIKeyLWCHOKWZELZUAQ-UHFFFAOYSA-N
XLogP4.64
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.59
LogP ≤ 54.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2-methylbenzenesulfonic acid;4-pentyl-1-phenylpentane-1,5-diol?
The IUPAC name of 5-hydroxy-2-methylbenzenesulfonic acid;4-pentyl-1-phenylpentane-1,5-diol (CID 88671500) is 5-hydroxy-2-methylbenzenesulfonic acid;4-pentyl-1-phenylpentane-1,5-diol.
What is the SMILES notation for 5-hydroxy-2-methylbenzenesulfonic acid;4-pentyl-1-phenylpentane-1,5-diol?
The canonical SMILES for 5-hydroxy-2-methylbenzenesulfonic acid;4-pentyl-1-phenylpentane-1,5-diol is CCCCCC(CO)CCC(O)c1ccccc1.Cc1ccc(O)cc1S(=O)(=O)O.
What is the InChIKey of 5-hydroxy-2-methylbenzenesulfonic acid;4-pentyl-1-phenylpentane-1,5-diol?
The InChIKey is LWCHOKWZELZUAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O2.C7H8O4S/c1-2-3-5-8-14(13-17)11-12-16(18)15-9-6-4-7-10-15;1-5-2-3-6(8)4-7(5)12(9,10)11/h4,6-7,9-10,14,16-18H,2-3,5,8,11-13H2,1H3;2-4,8H,1H3,(H,9,10,11).
What are the key properties of 5-hydroxy-2-methylbenzenesulfonic acid;4-pentyl-1-phenylpentane-1,5-diol?
5-hydroxy-2-methylbenzenesulfonic acid;4-pentyl-1-phenylpentane-1,5-diol has a molecular weight of 438.59 g/mol, XLogP of 4.64, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-methylbenzenesulfonic acid;4-pentyl-1-phenylpentane-1,5-diol is sourced from PubChem (CID 88671500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).