2-[4-(oxan-2-ylmethylsulfonyl)phenyl]acetic acid

C14H18O5S — CID 43592044

IUPAC2-[4-(oxan-2-ylmethylsulfonyl)phenyl]acetic acid
SMILESO=C(O)Cc1ccc(S(=O)(=O)CC2CCCCO2)cc1
InChIInChI=1S/C14H18O5S/c15-14(16)9-11-4-6-13(7-5-11)20(17,18)10-12-3-1-2-8-19-12/h4-7,12H,1-3,8-10H2,(H,15,16)
InChIKeySCSLPRONAJOUTF-UHFFFAOYSA-N
MW298.36 g/mol
LogP1.66
Rot. Bonds5

About 2-[4-(oxan-2-ylmethylsulfonyl)phenyl]acetic acid

2-[4-(oxan-2-ylmethylsulfonyl)phenyl]acetic acid (PubChem CID 43592044) has the molecular formula C14H18O5S and a molecular weight of 298.36 g/mol. Its IUPAC name is 2-[4-(oxan-2-ylmethylsulfonyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-(oxan-2-ylmethylsulfonyl)phenyl]acetic acid
PubChem CID43592044
Molecular FormulaC14H18O5S
Molecular Weight298.36 g/mol
Exact Mass298.09
IUPAC Name2-[4-(oxan-2-ylmethylsulfonyl)phenyl]acetic acid
SMILESO=C(O)Cc1ccc(S(=O)(=O)CC2CCCCO2)cc1
InChIInChI=1S/C14H18O5S/c15-14(16)9-11-4-6-13(7-5-11)20(17,18)10-12-3-1-2-8-19-12/h4-7,12H,1-3,8-10H2,(H,15,16)
InChIKeySCSLPRONAJOUTF-UHFFFAOYSA-N
XLogP1.66
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(oxolan-2-ylmethylsulfonyl)phenyl]acetic acid
CID 43440399
2-[4-(oxolan-2-ylmethylsulfonylamino)phenyl]acetic acid
CID 63246519
2-[4-[2-(oxolan-2-yl)ethylsulfamoyl]phenyl]acetic acid
CID 61039961
2-[(4-bromophenyl)sulfonylmethyl]oxolane
CID 15474559
2-[(3,4-dimethylphenyl)sulfonylmethyl]oxane
CID 71979163
2-[(3-bromo-4-methylphenyl)sulfonylmethyl]oxane
CID 145425719
3-[[4-(oxolan-2-ylmethylsulfonyl)phenyl]carbamoylamino]propanoic acid
CID 122079855
2,2-difluoro-N-[4-(oxolan-2-ylmethylsulfonyl)phenyl]acetamide
CID 146090869
2-(4-sulfophenyl)acetic acid
CID 5205069
(2R)-2-(naphthalen-2-ylsulfonylmethyl)oxolane
CID 94149671
2-(benzenesulfonylmethyl)-1,3-dioxepane
CID 102377373
2-[4-(cyclohexylsulfonylmethyl)phenyl]acetic acid
CID 105345572

Frequently Asked Questions

What is the IUPAC name of 2-[4-(oxan-2-ylmethylsulfonyl)phenyl]acetic acid?
The IUPAC name of 2-[4-(oxan-2-ylmethylsulfonyl)phenyl]acetic acid (CID 43592044) is 2-[4-(oxan-2-ylmethylsulfonyl)phenyl]acetic acid.
What is the SMILES notation for 2-[4-(oxan-2-ylmethylsulfonyl)phenyl]acetic acid?
The canonical SMILES for 2-[4-(oxan-2-ylmethylsulfonyl)phenyl]acetic acid is O=C(O)Cc1ccc(S(=O)(=O)CC2CCCCO2)cc1.
What is the InChIKey of 2-[4-(oxan-2-ylmethylsulfonyl)phenyl]acetic acid?
The InChIKey is SCSLPRONAJOUTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O5S/c15-14(16)9-11-4-6-13(7-5-11)20(17,18)10-12-3-1-2-8-19-12/h4-7,12H,1-3,8-10H2,(H,15,16).
What are the key properties of 2-[4-(oxan-2-ylmethylsulfonyl)phenyl]acetic acid?
2-[4-(oxan-2-ylmethylsulfonyl)phenyl]acetic acid has a molecular weight of 298.36 g/mol, XLogP of 1.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(oxan-2-ylmethylsulfonyl)phenyl]acetic acid is sourced from PubChem (CID 43592044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).