(2S)-1-butylsulfonyl-3-chloropropan-2-ol

C7H15ClO3S — CID 51689187

IUPAC(2S)-1-butylsulfonyl-3-chloropropan-2-ol
SMILESCCCCS(=O)(=O)C[C@H](O)CCl
InChIInChI=1S/C7H15ClO3S/c1-2-3-4-12(10,11)6-7(9)5-8/h7,9H,2-6H2,1H3/t7-/m1/s1
InChIKeyOZPBWHOAIXZKNK-SSDOTTSWSA-N
MW214.71 g/mol
LogP0.80
Rot. Bonds6

About (2S)-1-butylsulfonyl-3-chloropropan-2-ol

(2S)-1-butylsulfonyl-3-chloropropan-2-ol (PubChem CID 51689187) has the molecular formula C7H15ClO3S and a molecular weight of 214.71 g/mol. Its IUPAC name is (2S)-1-butylsulfonyl-3-chloropropan-2-ol.

Molecular Properties

Compound Name(2S)-1-butylsulfonyl-3-chloropropan-2-ol
PubChem CID51689187
Molecular FormulaC7H15ClO3S
Molecular Weight214.71 g/mol
Exact Mass214.04
IUPAC Name(2S)-1-butylsulfonyl-3-chloropropan-2-ol
SMILESCCCCS(=O)(=O)C[C@H](O)CCl
InChIInChI=1S/C7H15ClO3S/c1-2-3-4-12(10,11)6-7(9)5-8/h7,9H,2-6H2,1H3/t7-/m1/s1
InChIKeyOZPBWHOAIXZKNK-SSDOTTSWSA-N
XLogP0.80
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.71
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-butylsulfonyl-3-(propan-2-ylamino)propan-2-ol
CID 115476685
1-ethylsulfonylnonan-4-ol
CID 65149246
1-(chloromethylsulfonyl)pentane
CID 87296417
1-(cyclopropylamino)-3-pentylsulfonylpropan-2-ol
CID 107766075
1-chlorononadecan-2-ol
CID 54013510
1-(chloromethylsulfonyl)octane
CID 4612846
(2R)-1-chlorooctan-2-ol
CID 12575177
1-chloro-3-[pentyl(propan-2-yl)amino]propan-2-ol
CID 112561466
1-chloro-7-ethylsulfonylheptan-4-ol
CID 66047552
3-butylsulfonyl-2-methylpropan-1-amine
CID 64698847
1-ethylsulfonylheptane
CID 19089519
calcium;1-butylsulfonylbutane;dichloride
CID 174621632

Frequently Asked Questions

What is the IUPAC name of (2S)-1-butylsulfonyl-3-chloropropan-2-ol?
The IUPAC name of (2S)-1-butylsulfonyl-3-chloropropan-2-ol (CID 51689187) is (2S)-1-butylsulfonyl-3-chloropropan-2-ol.
What is the SMILES notation for (2S)-1-butylsulfonyl-3-chloropropan-2-ol?
The canonical SMILES for (2S)-1-butylsulfonyl-3-chloropropan-2-ol is CCCCS(=O)(=O)C[C@H](O)CCl.
What is the InChIKey of (2S)-1-butylsulfonyl-3-chloropropan-2-ol?
The InChIKey is OZPBWHOAIXZKNK-SSDOTTSWSA-N. The full InChI is InChI=1S/C7H15ClO3S/c1-2-3-4-12(10,11)6-7(9)5-8/h7,9H,2-6H2,1H3/t7-/m1/s1.
What are the key properties of (2S)-1-butylsulfonyl-3-chloropropan-2-ol?
(2S)-1-butylsulfonyl-3-chloropropan-2-ol has a molecular weight of 214.71 g/mol, XLogP of 0.80, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-butylsulfonyl-3-chloropropan-2-ol is sourced from PubChem (CID 51689187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).