3-benzylsulfonylpropane-1,2-diol

C10H14O4S — CID 111757505

IUPAC3-benzylsulfonylpropane-1,2-diol
SMILESO=S(=O)(Cc1ccccc1)CC(O)CO
InChIInChI=1S/C10H14O4S/c11-6-10(12)8-15(13,14)7-9-4-2-1-3-5-9/h1-5,10-12H,6-8H2
InChIKeyGFKYTCAIFFXZLA-UHFFFAOYSA-N
MW230.29 g/mol
LogP-0.05
Rot. Bonds5

About 3-benzylsulfonylpropane-1,2-diol

3-benzylsulfonylpropane-1,2-diol (PubChem CID 111757505) has the molecular formula C10H14O4S and a molecular weight of 230.29 g/mol. Its IUPAC name is 3-benzylsulfonylpropane-1,2-diol.

Molecular Properties

Compound Name3-benzylsulfonylpropane-1,2-diol
PubChem CID111757505
Molecular FormulaC10H14O4S
Molecular Weight230.29 g/mol
Exact Mass230.06
IUPAC Name3-benzylsulfonylpropane-1,2-diol
SMILESO=S(=O)(Cc1ccccc1)CC(O)CO
InChIInChI=1S/C10H14O4S/c11-6-10(12)8-15(13,14)7-9-4-2-1-3-5-9/h1-5,10-12H,6-8H2
InChIKeyGFKYTCAIFFXZLA-UHFFFAOYSA-N
XLogP-0.05
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.29
LogP ≤ 5-0.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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(2S)-1-benzylsulfonyl-3-[(4-chlorophenyl)methoxy]propan-2-ol
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2-benzylsulfonyl-1-(4-methylphenyl)ethanol
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1-[(2S)-3-benzylsulfonyl-2-hydroxypropyl]pyrrolidin-2-one
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CID 66221543
(2R)-1-benzylsulfonyl-3-[(4-methoxyphenyl)methoxy]propan-2-ol
CID 6977010
(2R)-1-benzylsulfonyl-3-[4-(trifluoromethoxy)phenoxy]propan-2-ol
CID 6975397
benzylsulfonylmethyl(oxo)sulfanium;hydrochloride
CID 173414303
(2S,3S)-2-(benzylsulfonylmethyl)-3-phenylbutanoic acid
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CID 68839757

Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfonylpropane-1,2-diol?
The IUPAC name of 3-benzylsulfonylpropane-1,2-diol (CID 111757505) is 3-benzylsulfonylpropane-1,2-diol.
What is the SMILES notation for 3-benzylsulfonylpropane-1,2-diol?
The canonical SMILES for 3-benzylsulfonylpropane-1,2-diol is O=S(=O)(Cc1ccccc1)CC(O)CO.
What is the InChIKey of 3-benzylsulfonylpropane-1,2-diol?
The InChIKey is GFKYTCAIFFXZLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O4S/c11-6-10(12)8-15(13,14)7-9-4-2-1-3-5-9/h1-5,10-12H,6-8H2.
What are the key properties of 3-benzylsulfonylpropane-1,2-diol?
3-benzylsulfonylpropane-1,2-diol has a molecular weight of 230.29 g/mol, XLogP of -0.05, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfonylpropane-1,2-diol is sourced from PubChem (CID 111757505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).