(2R)-3-[4-[3-chloro-4-[(2R)-2-(chloromethyl)-2-hydroxy-3-iodopropoxy]phenyl]sulfonylphenoxy]propane-1,2-diol

C19H21Cl2IO7S — CID 155187095

IUPAC(2R)-3-[4-[3-chloro-4-[(2R)-2-(chloromethyl)-2-hydroxy-3-iodopropoxy]phenyl]sulfonylphenoxy]propane-1,2-diol
SMILESO=S(=O)(c1ccc(OC[C@H](O)CO)cc1)c1ccc(OC[C@@](O)(CCl)CI)c(Cl)c1
InChIInChI=1S/C19H21Cl2IO7S/c20-10-19(25,11-22)12-29-18-6-5-16(7-17(18)21)30(26,27)15-3-1-14(2-4-15)28-9-13(24)8-23/h1-7,13,23-25H,8-12H2/t13-,19-/m1/s1
InChIKeySWXZLGKPEJYYGU-BFUOFWGJSA-N
MW591.25 g/mol
LogP2.69
Rot. Bonds11

About (2R)-3-[4-[3-chloro-4-[(2R)-2-(chloromethyl)-2-hydroxy-3-iodopropoxy]phenyl]sulfonylphenoxy]propane-1,2-diol

(2R)-3-[4-[3-chloro-4-[(2R)-2-(chloromethyl)-2-hydroxy-3-iodopropoxy]phenyl]sulfonylphenoxy]propane-1,2-diol (PubChem CID 155187095) has the molecular formula C19H21Cl2IO7S and a molecular weight of 591.25 g/mol. Its IUPAC name is (2R)-3-[4-[3-chloro-4-[(2R)-2-(chloromethyl)-2-hydroxy-3-iodopropoxy]phenyl]sulfonylphenoxy]propane-1,2-diol.

Molecular Properties

Compound Name(2R)-3-[4-[3-chloro-4-[(2R)-2-(chloromethyl)-2-hydroxy-3-iodopropoxy]phenyl]sulfonylphenoxy]propane-1,2-diol
PubChem CID155187095
Molecular FormulaC19H21Cl2IO7S
Molecular Weight591.25 g/mol
Exact Mass589.94
IUPAC Name(2R)-3-[4-[3-chloro-4-[(2R)-2-(chloromethyl)-2-hydroxy-3-iodopropoxy]phenyl]sulfonylphenoxy]propane-1,2-diol
SMILESO=S(=O)(c1ccc(OC[C@H](O)CO)cc1)c1ccc(OC[C@@](O)(CCl)CI)c(Cl)c1
InChIInChI=1S/C19H21Cl2IO7S/c20-10-19(25,11-22)12-29-18-6-5-16(7-17(18)21)30(26,27)15-3-1-14(2-4-15)28-9-13(24)8-23/h1-7,13,23-25H,8-12H2/t13-,19-/m1/s1
InChIKeySWXZLGKPEJYYGU-BFUOFWGJSA-N
XLogP2.69
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.25
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-[4-[3-chloro-4-[(2R)-2-(chloromethyl)-2-hydroxy-3-iodopropoxy]phenyl]sulfonylphenoxy]propane-1,2-diol?
The IUPAC name of (2R)-3-[4-[3-chloro-4-[(2R)-2-(chloromethyl)-2-hydroxy-3-iodopropoxy]phenyl]sulfonylphenoxy]propane-1,2-diol (CID 155187095) is (2R)-3-[4-[3-chloro-4-[(2R)-2-(chloromethyl)-2-hydroxy-3-iodopropoxy]phenyl]sulfonylphenoxy]propane-1,2-diol.
What is the SMILES notation for (2R)-3-[4-[3-chloro-4-[(2R)-2-(chloromethyl)-2-hydroxy-3-iodopropoxy]phenyl]sulfonylphenoxy]propane-1,2-diol?
The canonical SMILES for (2R)-3-[4-[3-chloro-4-[(2R)-2-(chloromethyl)-2-hydroxy-3-iodopropoxy]phenyl]sulfonylphenoxy]propane-1,2-diol is O=S(=O)(c1ccc(OC[C@H](O)CO)cc1)c1ccc(OC[C@@](O)(CCl)CI)c(Cl)c1.
What is the InChIKey of (2R)-3-[4-[3-chloro-4-[(2R)-2-(chloromethyl)-2-hydroxy-3-iodopropoxy]phenyl]sulfonylphenoxy]propane-1,2-diol?
The InChIKey is SWXZLGKPEJYYGU-BFUOFWGJSA-N. The full InChI is InChI=1S/C19H21Cl2IO7S/c20-10-19(25,11-22)12-29-18-6-5-16(7-17(18)21)30(26,27)15-3-1-14(2-4-15)28-9-13(24)8-23/h1-7,13,23-25H,8-12H2/t13-,19-/m1/s1.
What are the key properties of (2R)-3-[4-[3-chloro-4-[(2R)-2-(chloromethyl)-2-hydroxy-3-iodopropoxy]phenyl]sulfonylphenoxy]propane-1,2-diol?
(2R)-3-[4-[3-chloro-4-[(2R)-2-(chloromethyl)-2-hydroxy-3-iodopropoxy]phenyl]sulfonylphenoxy]propane-1,2-diol has a molecular weight of 591.25 g/mol, XLogP of 2.69, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[4-[3-chloro-4-[(2R)-2-(chloromethyl)-2-hydroxy-3-iodopropoxy]phenyl]sulfonylphenoxy]propane-1,2-diol is sourced from PubChem (CID 155187095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).