1-benzylsulfonyl-3-methylbutane-2,3-diol

C12H18O4S — CID 171983564

IUPAC1-benzylsulfonyl-3-methylbutane-2,3-diol
SMILESCC(C)(O)C(O)CS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C12H18O4S/c1-12(2,14)11(13)9-17(15,16)8-10-6-4-3-5-7-10/h3-7,11,13-14H,8-9H2,1-2H3
InChIKeyNNFWMBVNNSZMQN-UHFFFAOYSA-N
MW258.34 g/mol
LogP0.73
Rot. Bonds5

About 1-benzylsulfonyl-3-methylbutane-2,3-diol

1-benzylsulfonyl-3-methylbutane-2,3-diol (PubChem CID 171983564) has the molecular formula C12H18O4S and a molecular weight of 258.34 g/mol. Its IUPAC name is 1-benzylsulfonyl-3-methylbutane-2,3-diol.

Molecular Properties

Compound Name1-benzylsulfonyl-3-methylbutane-2,3-diol
PubChem CID171983564
Molecular FormulaC12H18O4S
Molecular Weight258.34 g/mol
Exact Mass258.09
IUPAC Name1-benzylsulfonyl-3-methylbutane-2,3-diol
SMILESCC(C)(O)C(O)CS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C12H18O4S/c1-12(2,14)11(13)9-17(15,16)8-10-6-4-3-5-7-10/h3-7,11,13-14H,8-9H2,1-2H3
InChIKeyNNFWMBVNNSZMQN-UHFFFAOYSA-N
XLogP0.73
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-benzylsulfonyl-3-methylbutane-2,3-diol?
The IUPAC name of 1-benzylsulfonyl-3-methylbutane-2,3-diol (CID 171983564) is 1-benzylsulfonyl-3-methylbutane-2,3-diol.
What is the SMILES notation for 1-benzylsulfonyl-3-methylbutane-2,3-diol?
The canonical SMILES for 1-benzylsulfonyl-3-methylbutane-2,3-diol is CC(C)(O)C(O)CS(=O)(=O)Cc1ccccc1.
What is the InChIKey of 1-benzylsulfonyl-3-methylbutane-2,3-diol?
The InChIKey is NNFWMBVNNSZMQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4S/c1-12(2,14)11(13)9-17(15,16)8-10-6-4-3-5-7-10/h3-7,11,13-14H,8-9H2,1-2H3.
What are the key properties of 1-benzylsulfonyl-3-methylbutane-2,3-diol?
1-benzylsulfonyl-3-methylbutane-2,3-diol has a molecular weight of 258.34 g/mol, XLogP of 0.73, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylsulfonyl-3-methylbutane-2,3-diol is sourced from PubChem (CID 171983564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).