3-(2,4,5-trimethylphenyl)sulfonylpropan-1-ol

C12H18O3S — CID 116853215

IUPAC3-(2,4,5-trimethylphenyl)sulfonylpropan-1-ol
SMILESCc1cc(C)c(S(=O)(=O)CCCO)cc1C
InChIInChI=1S/C12H18O3S/c1-9-7-11(3)12(8-10(9)2)16(14,15)6-4-5-13/h7-8,13H,4-6H2,1-3H3
InChIKeyVYMUTLXRHBITEQ-UHFFFAOYSA-N
MW242.34 g/mol
LogP1.77
Rot. Bonds4

About 3-(2,4,5-trimethylphenyl)sulfonylpropan-1-ol

3-(2,4,5-trimethylphenyl)sulfonylpropan-1-ol (PubChem CID 116853215) has the molecular formula C12H18O3S and a molecular weight of 242.34 g/mol. Its IUPAC name is 3-(2,4,5-trimethylphenyl)sulfonylpropan-1-ol.

Molecular Properties

Compound Name3-(2,4,5-trimethylphenyl)sulfonylpropan-1-ol
PubChem CID116853215
Molecular FormulaC12H18O3S
Molecular Weight242.34 g/mol
Exact Mass242.10
IUPAC Name3-(2,4,5-trimethylphenyl)sulfonylpropan-1-ol
SMILESCc1cc(C)c(S(=O)(=O)CCCO)cc1C
InChIInChI=1S/C12H18O3S/c1-9-7-11(3)12(8-10(9)2)16(14,15)6-4-5-13/h7-8,13H,4-6H2,1-3H3
InChIKeyVYMUTLXRHBITEQ-UHFFFAOYSA-N
XLogP1.77
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.34
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(5-bromo-2-methylphenyl)sulfonylpropan-1-ol
CID 116853238
5-(6-hydroxyhexylsulfonyl)-2,4-dimethylbenzoic acid
CID 107704289
5-(2,5-dimethylphenyl)sulfonylpentan-1-ol
CID 111104889
2-(4,5-dimethoxy-2-methylphenyl)sulfonylethanol
CID 116852786
6-(4-amino-2-methylphenyl)sulfonylhexan-1-ol
CID 107707400
3-(4-methoxy-3,5-dimethylphenyl)sulfonylpropan-1-ol
CID 116853242
3-(5-hydroxypentylsulfonyl)-4,5-dimethylbenzoic acid
CID 62229233
4-(2-hydroxyethylsulfonyl)-2-methoxy-5-methylbenzenediazonium
CID 20568681
5-hept-6-enylsulfonyl-2,4-dimethylbenzoic acid
CID 107007621
N-(3,4-dimethylphenyl)-3-hydroxypropane-1-sulfonamide
CID 94688171
2,4,5-trimethylbenzenesulfonamide
CID 961422
3-(4-ethoxy-3-methylphenyl)sulfonylpropan-1-ol
CID 116853206

Frequently Asked Questions

What is the IUPAC name of 3-(2,4,5-trimethylphenyl)sulfonylpropan-1-ol?
The IUPAC name of 3-(2,4,5-trimethylphenyl)sulfonylpropan-1-ol (CID 116853215) is 3-(2,4,5-trimethylphenyl)sulfonylpropan-1-ol.
What is the SMILES notation for 3-(2,4,5-trimethylphenyl)sulfonylpropan-1-ol?
The canonical SMILES for 3-(2,4,5-trimethylphenyl)sulfonylpropan-1-ol is Cc1cc(C)c(S(=O)(=O)CCCO)cc1C.
What is the InChIKey of 3-(2,4,5-trimethylphenyl)sulfonylpropan-1-ol?
The InChIKey is VYMUTLXRHBITEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3S/c1-9-7-11(3)12(8-10(9)2)16(14,15)6-4-5-13/h7-8,13H,4-6H2,1-3H3.
What are the key properties of 3-(2,4,5-trimethylphenyl)sulfonylpropan-1-ol?
3-(2,4,5-trimethylphenyl)sulfonylpropan-1-ol has a molecular weight of 242.34 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4,5-trimethylphenyl)sulfonylpropan-1-ol is sourced from PubChem (CID 116853215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).