4-(naphthalen-1-ylmethylsulfonyl)butan-1-ol

C15H18O3S — CID 167770478

IUPAC4-(naphthalen-1-ylmethylsulfonyl)butan-1-ol
SMILESO=S(=O)(CCCCO)Cc1cccc2ccccc12
InChIInChI=1S/C15H18O3S/c16-10-3-4-11-19(17,18)12-14-8-5-7-13-6-1-2-9-15(13)14/h1-2,5-9,16H,3-4,10-12H2
InChIKeyKQOJKSSIIBXFBW-UHFFFAOYSA-N
MW278.37 g/mol
LogP2.53
Rot. Bonds6

About 4-(naphthalen-1-ylmethylsulfonyl)butan-1-ol

4-(naphthalen-1-ylmethylsulfonyl)butan-1-ol (PubChem CID 167770478) has the molecular formula C15H18O3S and a molecular weight of 278.37 g/mol. Its IUPAC name is 4-(naphthalen-1-ylmethylsulfonyl)butan-1-ol.

Molecular Properties

Compound Name4-(naphthalen-1-ylmethylsulfonyl)butan-1-ol
PubChem CID167770478
Molecular FormulaC15H18O3S
Molecular Weight278.37 g/mol
Exact Mass278.10
IUPAC Name4-(naphthalen-1-ylmethylsulfonyl)butan-1-ol
SMILESO=S(=O)(CCCCO)Cc1cccc2ccccc12
InChIInChI=1S/C15H18O3S/c16-10-3-4-11-19(17,18)12-14-8-5-7-13-6-1-2-9-15(13)14/h1-2,5-9,16H,3-4,10-12H2
InChIKeyKQOJKSSIIBXFBW-UHFFFAOYSA-N
XLogP2.53
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.37
LogP ≤ 52.53
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

4-(naphthalen-1-ylmethylsulfonyl)butan-2-one
CID 83970878
4-benzylsulfonylbutan-1-ol
CID 68839757
3-naphthalen-1-ylpropan-1-ol
CID 14711518
[dimethyl(naphthalen-1-ylmethyl)-λ4-sulfanyl] hydrogen sulfate
CID 134929077
6-(1H-benzimidazol-2-ylmethylsulfonyl)hexan-1-ol
CID 167970288
5-[(2-chloro-6-fluorophenyl)methylsulfonyl]pentan-1-ol
CID 110911844
3-(naphthalen-1-ylmethylsulfinyl)propan-1-ol
CID 123107319
ethane;2-naphthalen-1-ylethanol
CID 145119048
2-(naphthalen-1-ylmethylsulfonyl)propanoic acid
CID 24690694
ethane-1,2-diol;2-naphthalen-1-ylethyl hydrogen sulfate
CID 87696257
4-tetracen-1-ylbutan-1-ol
CID 87369368
7-(7-hydroxyheptylsulfonyl)heptan-1-ol
CID 151404373

Frequently Asked Questions

What is the IUPAC name of 4-(naphthalen-1-ylmethylsulfonyl)butan-1-ol?
The IUPAC name of 4-(naphthalen-1-ylmethylsulfonyl)butan-1-ol (CID 167770478) is 4-(naphthalen-1-ylmethylsulfonyl)butan-1-ol.
What is the SMILES notation for 4-(naphthalen-1-ylmethylsulfonyl)butan-1-ol?
The canonical SMILES for 4-(naphthalen-1-ylmethylsulfonyl)butan-1-ol is O=S(=O)(CCCCO)Cc1cccc2ccccc12.
What is the InChIKey of 4-(naphthalen-1-ylmethylsulfonyl)butan-1-ol?
The InChIKey is KQOJKSSIIBXFBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O3S/c16-10-3-4-11-19(17,18)12-14-8-5-7-13-6-1-2-9-15(13)14/h1-2,5-9,16H,3-4,10-12H2.
What are the key properties of 4-(naphthalen-1-ylmethylsulfonyl)butan-1-ol?
4-(naphthalen-1-ylmethylsulfonyl)butan-1-ol has a molecular weight of 278.37 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(naphthalen-1-ylmethylsulfonyl)butan-1-ol is sourced from PubChem (CID 167770478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).