2-(3-chloro-4-methylsulfonylphenyl)-2-[(3R)-thian-3-yl]propanoic acid

C15H19ClO4S2 — CID 21051834

IUPAC2-(3-chloro-4-methylsulfonylphenyl)-2-[(3R)-thian-3-yl]propanoic acid
SMILESCC(C(=O)O)(c1ccc(S(C)(=O)=O)c(Cl)c1)[C@H]1CCCSC1
InChIInChI=1S/C15H19ClO4S2/c1-15(14(17)18,11-4-3-7-21-9-11)10-5-6-13(12(16)8-10)22(2,19)20/h5-6,8,11H,3-4,7,9H2,1-2H3,(H,17,18)/t11-,15?/m0/s1
InChIKeyWRHKIVZOUCDLRL-VPHXOMNUSA-N
MW362.90 g/mol
LogP3.23
Rot. Bonds4

About 2-(3-chloro-4-methylsulfonylphenyl)-2-[(3R)-thian-3-yl]propanoic acid

2-(3-chloro-4-methylsulfonylphenyl)-2-[(3R)-thian-3-yl]propanoic acid (PubChem CID 21051834) has the molecular formula C15H19ClO4S2 and a molecular weight of 362.90 g/mol. Its IUPAC name is 2-(3-chloro-4-methylsulfonylphenyl)-2-[(3R)-thian-3-yl]propanoic acid.

Molecular Properties

Compound Name2-(3-chloro-4-methylsulfonylphenyl)-2-[(3R)-thian-3-yl]propanoic acid
PubChem CID21051834
Molecular FormulaC15H19ClO4S2
Molecular Weight362.90 g/mol
Exact Mass362.04
IUPAC Name2-(3-chloro-4-methylsulfonylphenyl)-2-[(3R)-thian-3-yl]propanoic acid
SMILESCC(C(=O)O)(c1ccc(S(C)(=O)=O)c(Cl)c1)[C@H]1CCCSC1
InChIInChI=1S/C15H19ClO4S2/c1-15(14(17)18,11-4-3-7-21-9-11)10-5-6-13(12(16)8-10)22(2,19)20/h5-6,8,11H,3-4,7,9H2,1-2H3,(H,17,18)/t11-,15?/m0/s1
InChIKeyWRHKIVZOUCDLRL-VPHXOMNUSA-N
XLogP3.23
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.90
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-methylsulfonylphenyl)-2-[(3R)-thian-3-yl]propanoic acid?
The IUPAC name of 2-(3-chloro-4-methylsulfonylphenyl)-2-[(3R)-thian-3-yl]propanoic acid (CID 21051834) is 2-(3-chloro-4-methylsulfonylphenyl)-2-[(3R)-thian-3-yl]propanoic acid.
What is the SMILES notation for 2-(3-chloro-4-methylsulfonylphenyl)-2-[(3R)-thian-3-yl]propanoic acid?
The canonical SMILES for 2-(3-chloro-4-methylsulfonylphenyl)-2-[(3R)-thian-3-yl]propanoic acid is CC(C(=O)O)(c1ccc(S(C)(=O)=O)c(Cl)c1)[C@H]1CCCSC1.
What is the InChIKey of 2-(3-chloro-4-methylsulfonylphenyl)-2-[(3R)-thian-3-yl]propanoic acid?
The InChIKey is WRHKIVZOUCDLRL-VPHXOMNUSA-N. The full InChI is InChI=1S/C15H19ClO4S2/c1-15(14(17)18,11-4-3-7-21-9-11)10-5-6-13(12(16)8-10)22(2,19)20/h5-6,8,11H,3-4,7,9H2,1-2H3,(H,17,18)/t11-,15?/m0/s1.
What are the key properties of 2-(3-chloro-4-methylsulfonylphenyl)-2-[(3R)-thian-3-yl]propanoic acid?
2-(3-chloro-4-methylsulfonylphenyl)-2-[(3R)-thian-3-yl]propanoic acid has a molecular weight of 362.90 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-methylsulfonylphenyl)-2-[(3R)-thian-3-yl]propanoic acid is sourced from PubChem (CID 21051834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).