[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methanol

C19H24O4S — CID 59342556

IUPAC[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methanol
SMILESCc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc(CO)c1
InChIInChI=1S/C19H24O4S/c1-14-10-18(23-8-5-9-24(3,21)22)11-15(2)19(14)17-7-4-6-16(12-17)13-20/h4,6-7,10-12,20H,5,8-9,13H2,1-3H3
InChIKeyROZUFBZGOOVXCF-UHFFFAOYSA-N
MW348.46 g/mol
LogP3.28
Rot. Bonds7

About [3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methanol

[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methanol (PubChem CID 59342556) has the molecular formula C19H24O4S and a molecular weight of 348.46 g/mol. Its IUPAC name is [3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methanol.

Molecular Properties

Compound Name[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methanol
PubChem CID59342556
Molecular FormulaC19H24O4S
Molecular Weight348.46 g/mol
Exact Mass348.14
IUPAC Name[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methanol
SMILESCc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc(CO)c1
InChIInChI=1S/C19H24O4S/c1-14-10-18(23-8-5-9-24(3,21)22)11-15(2)19(14)17-7-4-6-16(12-17)13-20/h4,6-7,10-12,20H,5,8-9,13H2,1-3H3
InChIKeyROZUFBZGOOVXCF-UHFFFAOYSA-N
XLogP3.28
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.46
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methanol?
The IUPAC name of [3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methanol (CID 59342556) is [3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methanol.
What is the SMILES notation for [3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methanol?
The canonical SMILES for [3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methanol is Cc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc(CO)c1.
What is the InChIKey of [3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methanol?
The InChIKey is ROZUFBZGOOVXCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O4S/c1-14-10-18(23-8-5-9-24(3,21)22)11-15(2)19(14)17-7-4-6-16(12-17)13-20/h4,6-7,10-12,20H,5,8-9,13H2,1-3H3.
What are the key properties of [3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methanol?
[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methanol has a molecular weight of 348.46 g/mol, XLogP of 3.28, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methanol is sourced from PubChem (CID 59342556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).