(2S)-3-[(2,4-dichlorophenyl)methylsulfonyl]propane-1,2-diol

C10H12Cl2O4S — CID 95973022

IUPAC(2S)-3-[(2,4-dichlorophenyl)methylsulfonyl]propane-1,2-diol
SMILESO=S(=O)(Cc1ccc(Cl)cc1Cl)C[C@@H](O)CO
InChIInChI=1S/C10H12Cl2O4S/c11-8-2-1-7(10(12)3-8)5-17(15,16)6-9(14)4-13/h1-3,9,13-14H,4-6H2/t9-/m0/s1
InChIKeyNOXWYLPVAOBMGW-VIFPVBQESA-N
MW299.18 g/mol
LogP1.26
Rot. Bonds5

About (2S)-3-[(2,4-dichlorophenyl)methylsulfonyl]propane-1,2-diol

(2S)-3-[(2,4-dichlorophenyl)methylsulfonyl]propane-1,2-diol (PubChem CID 95973022) has the molecular formula C10H12Cl2O4S and a molecular weight of 299.18 g/mol. Its IUPAC name is (2S)-3-[(2,4-dichlorophenyl)methylsulfonyl]propane-1,2-diol.

Molecular Properties

Compound Name(2S)-3-[(2,4-dichlorophenyl)methylsulfonyl]propane-1,2-diol
PubChem CID95973022
Molecular FormulaC10H12Cl2O4S
Molecular Weight299.18 g/mol
Exact Mass297.98
IUPAC Name(2S)-3-[(2,4-dichlorophenyl)methylsulfonyl]propane-1,2-diol
SMILESO=S(=O)(Cc1ccc(Cl)cc1Cl)C[C@@H](O)CO
InChIInChI=1S/C10H12Cl2O4S/c11-8-2-1-7(10(12)3-8)5-17(15,16)6-9(14)4-13/h1-3,9,13-14H,4-6H2/t9-/m0/s1
InChIKeyNOXWYLPVAOBMGW-VIFPVBQESA-N
XLogP1.26
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.18
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2,4-dichlorophenyl)methylsulfonyl]ethanol
CID 82181727
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1-[(2,4-dichlorophenyl)methylsulfonyl]-2-phenylpropan-2-ol
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3-benzylsulfonylpropane-1,2-diol
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CID 67212453
2-amino-3-(2,4-dichlorophenyl)propan-1-ol
CID 22285002
2,4-dichloro-1-(3-methylpent-2-en-2-ylsulfonylmethyl)benzene
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2-(2,4-dichlorophenyl)-N-(1-hydroxypropan-2-yl)acetamide
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1-(2,4-dichlorophenyl)-3-hydroxy-4-methylpentan-2-one
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CID 93082944

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(2,4-dichlorophenyl)methylsulfonyl]propane-1,2-diol?
The IUPAC name of (2S)-3-[(2,4-dichlorophenyl)methylsulfonyl]propane-1,2-diol (CID 95973022) is (2S)-3-[(2,4-dichlorophenyl)methylsulfonyl]propane-1,2-diol.
What is the SMILES notation for (2S)-3-[(2,4-dichlorophenyl)methylsulfonyl]propane-1,2-diol?
The canonical SMILES for (2S)-3-[(2,4-dichlorophenyl)methylsulfonyl]propane-1,2-diol is O=S(=O)(Cc1ccc(Cl)cc1Cl)C[C@@H](O)CO.
What is the InChIKey of (2S)-3-[(2,4-dichlorophenyl)methylsulfonyl]propane-1,2-diol?
The InChIKey is NOXWYLPVAOBMGW-VIFPVBQESA-N. The full InChI is InChI=1S/C10H12Cl2O4S/c11-8-2-1-7(10(12)3-8)5-17(15,16)6-9(14)4-13/h1-3,9,13-14H,4-6H2/t9-/m0/s1.
What are the key properties of (2S)-3-[(2,4-dichlorophenyl)methylsulfonyl]propane-1,2-diol?
(2S)-3-[(2,4-dichlorophenyl)methylsulfonyl]propane-1,2-diol has a molecular weight of 299.18 g/mol, XLogP of 1.26, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(2,4-dichlorophenyl)methylsulfonyl]propane-1,2-diol is sourced from PubChem (CID 95973022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).