5-(2,5-dimethylphenyl)sulfonylpentan-1-ol

C13H20O3S — CID 111104889

IUPAC5-(2,5-dimethylphenyl)sulfonylpentan-1-ol
SMILESCc1ccc(C)c(S(=O)(=O)CCCCCO)c1
InChIInChI=1S/C13H20O3S/c1-11-6-7-12(2)13(10-11)17(15,16)9-5-3-4-8-14/h6-7,10,14H,3-5,8-9H2,1-2H3
InChIKeyRIPUWIZBTHPPCD-UHFFFAOYSA-N
MW256.37 g/mol
LogP2.24
Rot. Bonds6

About 5-(2,5-dimethylphenyl)sulfonylpentan-1-ol

5-(2,5-dimethylphenyl)sulfonylpentan-1-ol (PubChem CID 111104889) has the molecular formula C13H20O3S and a molecular weight of 256.37 g/mol. Its IUPAC name is 5-(2,5-dimethylphenyl)sulfonylpentan-1-ol.

Molecular Properties

Compound Name5-(2,5-dimethylphenyl)sulfonylpentan-1-ol
PubChem CID111104889
Molecular FormulaC13H20O3S
Molecular Weight256.37 g/mol
Exact Mass256.11
IUPAC Name5-(2,5-dimethylphenyl)sulfonylpentan-1-ol
SMILESCc1ccc(C)c(S(=O)(=O)CCCCCO)c1
InChIInChI=1S/C13H20O3S/c1-11-6-7-12(2)13(10-11)17(15,16)9-5-3-4-8-14/h6-7,10,14H,3-5,8-9H2,1-2H3
InChIKeyRIPUWIZBTHPPCD-UHFFFAOYSA-N
XLogP2.24
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(5-bromo-2-methylphenyl)sulfonylpropan-1-ol
CID 116853238
6-(4-amino-2-methylphenyl)sulfonylhexan-1-ol
CID 107707400
3-(2,4,5-trimethylphenyl)sulfonylpropan-1-ol
CID 116853215
5-(6-hydroxyhexylsulfonyl)-2,4-dimethylbenzoic acid
CID 107704289
3-(2,5-dimethylphenyl)sulfonyl-2,2-dimethylpropan-1-ol
CID 116853098
5-[(2,5-dimethylphenyl)methyl-methylamino]pentan-1-ol
CID 106547731
3-(5-hydroxypentylsulfonyl)-4,5-dimethylbenzoic acid
CID 62229233
4-methyl-2-nonylsulfonylaniline
CID 81184082
3-(2,5-dimethylphenyl)sulfonyl-1-phenylpropan-1-one
CID 116694859
1-(2,5-dimethylphenyl)sulfonyl-3,3-dimethylbutan-2-one
CID 64643299
4-(2,5-dimethylphenyl)sulfonyl-3-(methylamino)butan-1-ol
CID 64898403
2,5-dimethylbenzenesulfonic acid;methane
CID 160542047

Frequently Asked Questions

What is the IUPAC name of 5-(2,5-dimethylphenyl)sulfonylpentan-1-ol?
The IUPAC name of 5-(2,5-dimethylphenyl)sulfonylpentan-1-ol (CID 111104889) is 5-(2,5-dimethylphenyl)sulfonylpentan-1-ol.
What is the SMILES notation for 5-(2,5-dimethylphenyl)sulfonylpentan-1-ol?
The canonical SMILES for 5-(2,5-dimethylphenyl)sulfonylpentan-1-ol is Cc1ccc(C)c(S(=O)(=O)CCCCCO)c1.
What is the InChIKey of 5-(2,5-dimethylphenyl)sulfonylpentan-1-ol?
The InChIKey is RIPUWIZBTHPPCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3S/c1-11-6-7-12(2)13(10-11)17(15,16)9-5-3-4-8-14/h6-7,10,14H,3-5,8-9H2,1-2H3.
What are the key properties of 5-(2,5-dimethylphenyl)sulfonylpentan-1-ol?
5-(2,5-dimethylphenyl)sulfonylpentan-1-ol has a molecular weight of 256.37 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,5-dimethylphenyl)sulfonylpentan-1-ol is sourced from PubChem (CID 111104889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).