(3-hydroxy-3-phenylbutyl) 4-methylbenzenesulfonate

C17H20O4S — CID 53474285

IUPAC(3-hydroxy-3-phenylbutyl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCC(C)(O)c2ccccc2)cc1
InChIInChI=1S/C17H20O4S/c1-14-8-10-16(11-9-14)22(19,20)21-13-12-17(2,18)15-6-4-3-5-7-15/h3-11,18H,12-13H2,1-2H3
InChIKeyMVIVGEHKALBPLQ-UHFFFAOYSA-N
MW320.41 g/mol
LogP3.00
Rot. Bonds6

About (3-hydroxy-3-phenylbutyl) 4-methylbenzenesulfonate

(3-hydroxy-3-phenylbutyl) 4-methylbenzenesulfonate (PubChem CID 53474285) has the molecular formula C17H20O4S and a molecular weight of 320.41 g/mol. Its IUPAC name is (3-hydroxy-3-phenylbutyl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(3-hydroxy-3-phenylbutyl) 4-methylbenzenesulfonate
PubChem CID53474285
Molecular FormulaC17H20O4S
Molecular Weight320.41 g/mol
Exact Mass320.11
IUPAC Name(3-hydroxy-3-phenylbutyl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCC(C)(O)c2ccccc2)cc1
InChIInChI=1S/C17H20O4S/c1-14-8-10-16(11-9-14)22(19,20)21-13-12-17(2,18)15-6-4-3-5-7-15/h3-11,18H,12-13H2,1-2H3
InChIKeyMVIVGEHKALBPLQ-UHFFFAOYSA-N
XLogP3.00
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-3-phenylbutyl) 4-methylbenzenesulfonate?
The IUPAC name of (3-hydroxy-3-phenylbutyl) 4-methylbenzenesulfonate (CID 53474285) is (3-hydroxy-3-phenylbutyl) 4-methylbenzenesulfonate.
What is the SMILES notation for (3-hydroxy-3-phenylbutyl) 4-methylbenzenesulfonate?
The canonical SMILES for (3-hydroxy-3-phenylbutyl) 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCC(C)(O)c2ccccc2)cc1.
What is the InChIKey of (3-hydroxy-3-phenylbutyl) 4-methylbenzenesulfonate?
The InChIKey is MVIVGEHKALBPLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O4S/c1-14-8-10-16(11-9-14)22(19,20)21-13-12-17(2,18)15-6-4-3-5-7-15/h3-11,18H,12-13H2,1-2H3.
What are the key properties of (3-hydroxy-3-phenylbutyl) 4-methylbenzenesulfonate?
(3-hydroxy-3-phenylbutyl) 4-methylbenzenesulfonate has a molecular weight of 320.41 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-3-phenylbutyl) 4-methylbenzenesulfonate is sourced from PubChem (CID 53474285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).