(1R,2R)-2-amino-1-(4-methylsulfonylphenyl)propane-1,3-diol

C10H15NO4S — CID 6452441

IUPAC(1R,2R)-2-amino-1-(4-methylsulfonylphenyl)propane-1,3-diol
SMILESCS(=O)(=O)c1ccc([C@@H](O)[C@H](N)CO)cc1
InChIInChI=1S/C10H15NO4S/c1-16(14,15)8-4-2-7(3-5-8)10(13)9(11)6-12/h2-5,9-10,12-13H,6,11H2,1H3/t9-,10-/m1/s1
InChIKeyCIAZEFCFQFQJLB-NXEZZACHSA-N
MW245.30 g/mol
LogP-0.56
Rot. Bonds4

About (1R,2R)-2-amino-1-(4-methylsulfonylphenyl)propane-1,3-diol

(1R,2R)-2-amino-1-(4-methylsulfonylphenyl)propane-1,3-diol (PubChem CID 6452441) has the molecular formula C10H15NO4S and a molecular weight of 245.30 g/mol. Its IUPAC name is (1R,2R)-2-amino-1-(4-methylsulfonylphenyl)propane-1,3-diol.

Molecular Properties

Compound Name(1R,2R)-2-amino-1-(4-methylsulfonylphenyl)propane-1,3-diol
PubChem CID6452441
Molecular FormulaC10H15NO4S
Molecular Weight245.30 g/mol
Exact Mass245.07
IUPAC Name(1R,2R)-2-amino-1-(4-methylsulfonylphenyl)propane-1,3-diol
SMILESCS(=O)(=O)c1ccc([C@@H](O)[C@H](N)CO)cc1
InChIInChI=1S/C10H15NO4S/c1-16(14,15)8-4-2-7(3-5-8)10(13)9(11)6-12/h2-5,9-10,12-13H,6,11H2,1H3/t9-,10-/m1/s1
InChIKeyCIAZEFCFQFQJLB-NXEZZACHSA-N
XLogP-0.56
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.30
LogP ≤ 5-0.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1R,2R)-2-amino-1-(4-methylsulfonylphenyl)propane-1,3-diol?
The IUPAC name of (1R,2R)-2-amino-1-(4-methylsulfonylphenyl)propane-1,3-diol (CID 6452441) is (1R,2R)-2-amino-1-(4-methylsulfonylphenyl)propane-1,3-diol.
What is the SMILES notation for (1R,2R)-2-amino-1-(4-methylsulfonylphenyl)propane-1,3-diol?
The canonical SMILES for (1R,2R)-2-amino-1-(4-methylsulfonylphenyl)propane-1,3-diol is CS(=O)(=O)c1ccc([C@@H](O)[C@H](N)CO)cc1.
What is the InChIKey of (1R,2R)-2-amino-1-(4-methylsulfonylphenyl)propane-1,3-diol?
The InChIKey is CIAZEFCFQFQJLB-NXEZZACHSA-N. The full InChI is InChI=1S/C10H15NO4S/c1-16(14,15)8-4-2-7(3-5-8)10(13)9(11)6-12/h2-5,9-10,12-13H,6,11H2,1H3/t9-,10-/m1/s1.
What are the key properties of (1R,2R)-2-amino-1-(4-methylsulfonylphenyl)propane-1,3-diol?
(1R,2R)-2-amino-1-(4-methylsulfonylphenyl)propane-1,3-diol has a molecular weight of 245.30 g/mol, XLogP of -0.56, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R)-2-amino-1-(4-methylsulfonylphenyl)propane-1,3-diol is sourced from PubChem (CID 6452441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).