2-(benzenesulfonyl)-3-butylselanyl-1-phenylpropan-1-ol

C19H24O3SSe — CID 102311776

IUPAC2-(benzenesulfonyl)-3-butylselanyl-1-phenylpropan-1-ol
SMILESCCCC[Se]CC(C(O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H24O3SSe/c1-2-3-14-24-15-18(19(20)16-10-6-4-7-11-16)23(21,22)17-12-8-5-9-13-17/h4-13,18-20H,2-3,14-15H2,1H3
InChIKeyMSTXJDATYJFFMG-UHFFFAOYSA-N
MW411.43 g/mol
LogP3.90
Rot. Bonds9

About 2-(benzenesulfonyl)-3-butylselanyl-1-phenylpropan-1-ol

2-(benzenesulfonyl)-3-butylselanyl-1-phenylpropan-1-ol (PubChem CID 102311776) has the molecular formula C19H24O3SSe and a molecular weight of 411.43 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-3-butylselanyl-1-phenylpropan-1-ol.

Molecular Properties

Compound Name2-(benzenesulfonyl)-3-butylselanyl-1-phenylpropan-1-ol
PubChem CID102311776
Molecular FormulaC19H24O3SSe
Molecular Weight411.43 g/mol
Exact Mass412.06
IUPAC Name2-(benzenesulfonyl)-3-butylselanyl-1-phenylpropan-1-ol
SMILESCCCC[Se]CC(C(O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H24O3SSe/c1-2-3-14-24-15-18(19(20)16-10-6-4-7-11-16)23(21,22)17-12-8-5-9-13-17/h4-13,18-20H,2-3,14-15H2,1H3
InChIKeyMSTXJDATYJFFMG-UHFFFAOYSA-N
XLogP3.90
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.43
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R,2R)-2-(benzenesulfonyl)-4,4-dimethyl-1-phenylpentan-1-ol
CID 101087934
3-(benzenesulfonyl)heptan-4-ol
CID 62918058
benzenesulfonyl(phenyl)methanol
CID 174895803
(1R,2S)-2-(4-methylphenyl)sulfonyl-1-phenylhex-5-en-1-ol
CID 95987679
2-methylsulfonyl-1-phenylpropane-1,3-diol
CID 102550536
2-amino-1-phenyloctan-1-ol;hydrochloride
CID 138400765
(2R,3S)-3-(benzenesulfonyl)-5-methylhexan-2-ol
CID 100987335
4-(benzenesulfonyl)pentan-2-ol
CID 12920591
2,7-bis(benzenesulfonyl)octane-4,5-diol
CID 86168417
2-(benzenesulfonyl)pentan-3-ol
CID 62918399
(1S)-2-(dibutylamino)-1-phenylpropan-1-ol
CID 70156546
(1S,2S)-2-(dibutylamino)-1-phenylpropan-1-ol
CID 14112556

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-3-butylselanyl-1-phenylpropan-1-ol?
The IUPAC name of 2-(benzenesulfonyl)-3-butylselanyl-1-phenylpropan-1-ol (CID 102311776) is 2-(benzenesulfonyl)-3-butylselanyl-1-phenylpropan-1-ol.
What is the SMILES notation for 2-(benzenesulfonyl)-3-butylselanyl-1-phenylpropan-1-ol?
The canonical SMILES for 2-(benzenesulfonyl)-3-butylselanyl-1-phenylpropan-1-ol is CCCC[Se]CC(C(O)c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonyl)-3-butylselanyl-1-phenylpropan-1-ol?
The InChIKey is MSTXJDATYJFFMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O3SSe/c1-2-3-14-24-15-18(19(20)16-10-6-4-7-11-16)23(21,22)17-12-8-5-9-13-17/h4-13,18-20H,2-3,14-15H2,1H3.
What are the key properties of 2-(benzenesulfonyl)-3-butylselanyl-1-phenylpropan-1-ol?
2-(benzenesulfonyl)-3-butylselanyl-1-phenylpropan-1-ol has a molecular weight of 411.43 g/mol, XLogP of 3.90, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-3-butylselanyl-1-phenylpropan-1-ol is sourced from PubChem (CID 102311776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).