1-(3-methylsulfonylphenyl)heptan-1-ol

C14H22O3S — CID 115783497

IUPAC1-(3-methylsulfonylphenyl)heptan-1-ol
SMILESCCCCCCC(O)c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C14H22O3S/c1-3-4-5-6-10-14(15)12-8-7-9-13(11-12)18(2,16)17/h7-9,11,14-15H,3-6,10H2,1-2H3
InChIKeyFOLKRDXJPORLTJ-UHFFFAOYSA-N
MW270.39 g/mol
LogP3.09
Rot. Bonds7

About 1-(3-methylsulfonylphenyl)heptan-1-ol

1-(3-methylsulfonylphenyl)heptan-1-ol (PubChem CID 115783497) has the molecular formula C14H22O3S and a molecular weight of 270.39 g/mol. Its IUPAC name is 1-(3-methylsulfonylphenyl)heptan-1-ol.

Molecular Properties

Compound Name1-(3-methylsulfonylphenyl)heptan-1-ol
PubChem CID115783497
Molecular FormulaC14H22O3S
Molecular Weight270.39 g/mol
Exact Mass270.13
IUPAC Name1-(3-methylsulfonylphenyl)heptan-1-ol
SMILESCCCCCCC(O)c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C14H22O3S/c1-3-4-5-6-10-14(15)12-8-7-9-13(11-12)18(2,16)17/h7-9,11,14-15H,3-6,10H2,1-2H3
InChIKeyFOLKRDXJPORLTJ-UHFFFAOYSA-N
XLogP3.09
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.39
LogP ≤ 53.09
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

1-(3-methylsulfonylphenyl)nonan-1-ol
CID 115784026
1-(4-methylsulfonylphenyl)heptan-1-ol
CID 115783500
3-methyl-1-(3-methylsulfonylphenyl)hexan-1-ol
CID 115789020
1-(3-methylphenyl)decan-1-ol
CID 63411280
1-(3-methylsulfonylphenyl)-2-phenylethanol
CID 114976498
2-methoxy-1-(3-methylsulfonylphenyl)ethanol
CID 115819101
3-dodecan-5-ylbenzenesulfonic acid
CID 57286794
(1R)-1-phenyloctan-1-ol
CID 12794259
1-(3-fluorophenyl)hexan-1-ol
CID 62607026
1-[3-(2-methylpropyl)phenyl]nonan-1-ol
CID 115838202
5-[4-(3-methylsulfonylphenyl)phenyl]-1-phenylpentan-1-ol
CID 59495191
N-heptan-2-yl-3-(1-hydroxyethyl)benzenesulfonamide
CID 61466426

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylsulfonylphenyl)heptan-1-ol?
The IUPAC name of 1-(3-methylsulfonylphenyl)heptan-1-ol (CID 115783497) is 1-(3-methylsulfonylphenyl)heptan-1-ol.
What is the SMILES notation for 1-(3-methylsulfonylphenyl)heptan-1-ol?
The canonical SMILES for 1-(3-methylsulfonylphenyl)heptan-1-ol is CCCCCCC(O)c1cccc(S(C)(=O)=O)c1.
What is the InChIKey of 1-(3-methylsulfonylphenyl)heptan-1-ol?
The InChIKey is FOLKRDXJPORLTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O3S/c1-3-4-5-6-10-14(15)12-8-7-9-13(11-12)18(2,16)17/h7-9,11,14-15H,3-6,10H2,1-2H3.
What are the key properties of 1-(3-methylsulfonylphenyl)heptan-1-ol?
1-(3-methylsulfonylphenyl)heptan-1-ol has a molecular weight of 270.39 g/mol, XLogP of 3.09, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylsulfonylphenyl)heptan-1-ol is sourced from PubChem (CID 115783497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).