3-[(3-chlorophenyl)methylsulfonyl]propanoic acid

C10H11ClO4S — CID 3240396

IUPAC3-[(3-chlorophenyl)methylsulfonyl]propanoic acid
SMILESO=C(O)CCS(=O)(=O)Cc1cccc(Cl)c1
InChIInChI=1S/C10H11ClO4S/c11-9-3-1-2-8(6-9)7-16(14,15)5-4-10(12)13/h1-3,6H,4-5,7H2,(H,12,13)
InChIKeyXYPXITILIJCXTO-UHFFFAOYSA-N
MW262.71 g/mol
LogP1.73
Rot. Bonds5

About 3-[(3-chlorophenyl)methylsulfonyl]propanoic acid

3-[(3-chlorophenyl)methylsulfonyl]propanoic acid (PubChem CID 3240396) has the molecular formula C10H11ClO4S and a molecular weight of 262.71 g/mol. Its IUPAC name is 3-[(3-chlorophenyl)methylsulfonyl]propanoic acid.

Molecular Properties

Compound Name3-[(3-chlorophenyl)methylsulfonyl]propanoic acid
PubChem CID3240396
Molecular FormulaC10H11ClO4S
Molecular Weight262.71 g/mol
Exact Mass262.01
IUPAC Name3-[(3-chlorophenyl)methylsulfonyl]propanoic acid
SMILESO=C(O)CCS(=O)(=O)Cc1cccc(Cl)c1
InChIInChI=1S/C10H11ClO4S/c11-9-3-1-2-8(6-9)7-16(14,15)5-4-10(12)13/h1-3,6H,4-5,7H2,(H,12,13)
InChIKeyXYPXITILIJCXTO-UHFFFAOYSA-N
XLogP1.73
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.71
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(4-Chlorobenzyl)thio]acetic acid
CID 248360
2-{[(3-Chlorophenyl)methyl]sulfanyl}acetic acid
CID 2115231
2-(3-chlorophenyl)-6,7-dihydro-5H-1,4-dithiepine 1,1,4,4-tetraoxide
CID 9861375
3-[(2-Chlorobenzyl)sulfonyl]propanoic acid
CID 3454543
3-[(2-Fluorobenzyl)sulfonyl]propanoic acid
CID 3236323
3-[(4-Methylbenzyl)sulfonyl]propanoic acid
CID 5079850
[(4-Chlorobenzyl)sulfonyl]acetic acid
CID 302767
(Benzylsulfonyl)acetic acid
CID 308062
CHLORMEZANONE_met011
CID 171115073
3-Phenylmethanesulfonyl-propionic acid
CID 3164612
3-(4-Chloro-phenylmethanesulfonyl)-propionic acid
CID 3311676
3-[(4-Chlorobenzyl)thio]propanoic acid
CID 4095286

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chlorophenyl)methylsulfonyl]propanoic acid?
The IUPAC name of 3-[(3-chlorophenyl)methylsulfonyl]propanoic acid (CID 3240396) is 3-[(3-chlorophenyl)methylsulfonyl]propanoic acid.
What is the SMILES notation for 3-[(3-chlorophenyl)methylsulfonyl]propanoic acid?
The canonical SMILES for 3-[(3-chlorophenyl)methylsulfonyl]propanoic acid is O=C(O)CCS(=O)(=O)Cc1cccc(Cl)c1.
What is the InChIKey of 3-[(3-chlorophenyl)methylsulfonyl]propanoic acid?
The InChIKey is XYPXITILIJCXTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClO4S/c11-9-3-1-2-8(6-9)7-16(14,15)5-4-10(12)13/h1-3,6H,4-5,7H2,(H,12,13).
What are the key properties of 3-[(3-chlorophenyl)methylsulfonyl]propanoic acid?
3-[(3-chlorophenyl)methylsulfonyl]propanoic acid has a molecular weight of 262.71 g/mol, XLogP of 1.73, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chlorophenyl)methylsulfonyl]propanoic acid is sourced from PubChem (CID 3240396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).