5-(4-methylsulfonylphenyl)-2-octylbenzene-1,3-diol

C21H28O4S — CID 163954788

IUPAC5-(4-methylsulfonylphenyl)-2-octylbenzene-1,3-diol
SMILESCCCCCCCCc1c(O)cc(-c2ccc(S(C)(=O)=O)cc2)cc1O
InChIInChI=1S/C21H28O4S/c1-3-4-5-6-7-8-9-19-20(22)14-17(15-21(19)23)16-10-12-18(13-11-16)26(2,24)25/h10-15,22-23H,3-9H2,1-2H3
InChIKeyTVSLCZVCWDQJIN-UHFFFAOYSA-N
MW376.52 g/mol
LogP5.07
Rot. Bonds9

About 5-(4-methylsulfonylphenyl)-2-octylbenzene-1,3-diol

5-(4-methylsulfonylphenyl)-2-octylbenzene-1,3-diol (PubChem CID 163954788) has the molecular formula C21H28O4S and a molecular weight of 376.52 g/mol. Its IUPAC name is 5-(4-methylsulfonylphenyl)-2-octylbenzene-1,3-diol.

Molecular Properties

Compound Name5-(4-methylsulfonylphenyl)-2-octylbenzene-1,3-diol
PubChem CID163954788
Molecular FormulaC21H28O4S
Molecular Weight376.52 g/mol
Exact Mass376.17
IUPAC Name5-(4-methylsulfonylphenyl)-2-octylbenzene-1,3-diol
SMILESCCCCCCCCc1c(O)cc(-c2ccc(S(C)(=O)=O)cc2)cc1O
InChIInChI=1S/C21H28O4S/c1-3-4-5-6-7-8-9-19-20(22)14-17(15-21(19)23)16-10-12-18(13-11-16)26(2,24)25/h10-15,22-23H,3-9H2,1-2H3
InChIKeyTVSLCZVCWDQJIN-UHFFFAOYSA-N
XLogP5.07
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.52
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-decyl-5-nonylbenzene-1,3-diol
CID 174774661
2,3-dihexylbenzene-1,4-diol
CID 69329716
2-pentylbenzene-1,3-diol
CID 15007741
2-decyl-3,4,5-trimethylphenol
CID 151136943
5-(2-phenylethenyl)-2-tetradecylbenzene-1,3-diol
CID 66842936
2-methyl-3-octylbenzene-1,4-diol
CID 67742656
1-(4-methylsulfonylphenyl)octan-1-one
CID 86016646
1-(4-methylsulfonylphenyl)heptan-1-ol
CID 115783500
7,8-diheptylnaphthalene-2-sulfonic acid
CID 101319465
5,6-di(pentadecyl)naphthalene-2-sulfonic acid
CID 101319747
3,4-di(nonyl)naphthalene-1,6-disulfonic acid
CID 174830226
5,6-di(undecyl)naphthalene-2-sulfonic acid
CID 101319581

Frequently Asked Questions

What is the IUPAC name of 5-(4-methylsulfonylphenyl)-2-octylbenzene-1,3-diol?
The IUPAC name of 5-(4-methylsulfonylphenyl)-2-octylbenzene-1,3-diol (CID 163954788) is 5-(4-methylsulfonylphenyl)-2-octylbenzene-1,3-diol.
What is the SMILES notation for 5-(4-methylsulfonylphenyl)-2-octylbenzene-1,3-diol?
The canonical SMILES for 5-(4-methylsulfonylphenyl)-2-octylbenzene-1,3-diol is CCCCCCCCc1c(O)cc(-c2ccc(S(C)(=O)=O)cc2)cc1O.
What is the InChIKey of 5-(4-methylsulfonylphenyl)-2-octylbenzene-1,3-diol?
The InChIKey is TVSLCZVCWDQJIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O4S/c1-3-4-5-6-7-8-9-19-20(22)14-17(15-21(19)23)16-10-12-18(13-11-16)26(2,24)25/h10-15,22-23H,3-9H2,1-2H3.
What are the key properties of 5-(4-methylsulfonylphenyl)-2-octylbenzene-1,3-diol?
5-(4-methylsulfonylphenyl)-2-octylbenzene-1,3-diol has a molecular weight of 376.52 g/mol, XLogP of 5.07, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylsulfonylphenyl)-2-octylbenzene-1,3-diol is sourced from PubChem (CID 163954788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).