2-[4-(cyclohexylsulfonylmethyl)phenyl]acetic acid

C15H20O4S — CID 105345572

IUPAC2-[4-(cyclohexylsulfonylmethyl)phenyl]acetic acid
SMILESO=C(O)Cc1ccc(CS(=O)(=O)C2CCCCC2)cc1
InChIInChI=1S/C15H20O4S/c16-15(17)10-12-6-8-13(9-7-12)11-20(18,19)14-4-2-1-3-5-14/h6-9,14H,1-5,10-11H2,(H,16,17)
InChIKeyCSXWJXRQLCYXQI-UHFFFAOYSA-N
MW296.39 g/mol
LogP2.56
Rot. Bonds5

About 2-[4-(cyclohexylsulfonylmethyl)phenyl]acetic acid

2-[4-(cyclohexylsulfonylmethyl)phenyl]acetic acid (PubChem CID 105345572) has the molecular formula C15H20O4S and a molecular weight of 296.39 g/mol. Its IUPAC name is 2-[4-(cyclohexylsulfonylmethyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-(cyclohexylsulfonylmethyl)phenyl]acetic acid
PubChem CID105345572
Molecular FormulaC15H20O4S
Molecular Weight296.39 g/mol
Exact Mass296.11
IUPAC Name2-[4-(cyclohexylsulfonylmethyl)phenyl]acetic acid
SMILESO=C(O)Cc1ccc(CS(=O)(=O)C2CCCCC2)cc1
InChIInChI=1S/C15H20O4S/c16-15(17)10-12-6-8-13(9-7-12)11-20(18,19)14-4-2-1-3-5-14/h6-9,14H,1-5,10-11H2,(H,16,17)
InChIKeyCSXWJXRQLCYXQI-UHFFFAOYSA-N
XLogP2.56
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(cyclopentylsulfonylmethyl)phenyl]methanol
CID 110004765
2-[2-(cyclopentylsulfonylmethyl)phenyl]acetic acid
CID 113314460
2-(4-cycloheptylphenyl)acetic acid
CID 21484425
2-[4-[(2-methyloxolan-3-yl)sulfonylmethyl]phenyl]acetic acid
CID 107746538
2-[4-(ethylsulfonylmethyl)phenyl]acetic acid
CID 105345558
5-(cyclohexylsulfonylmethyl)-2-fluoropyridine
CID 167968231
methyl 5-(cyclohexylsulfonylmethyl)-2-methylbenzoate
CID 167851587
2-[4-(oxan-2-ylmethylsulfonyl)phenyl]acetic acid
CID 43592044
2-[3-(cyclohexylsulfonylamino)phenyl]acetic acid
CID 65345488
cyclohexanamine;2-phenylacetic acid
CID 70192288
2-[4-(cyclohexylsulfinylmethyl)phenyl]acetic acid
CID 105346264
2-[4-(oxolan-2-ylmethylsulfonyl)phenyl]acetic acid
CID 43440399

Frequently Asked Questions

What is the IUPAC name of 2-[4-(cyclohexylsulfonylmethyl)phenyl]acetic acid?
The IUPAC name of 2-[4-(cyclohexylsulfonylmethyl)phenyl]acetic acid (CID 105345572) is 2-[4-(cyclohexylsulfonylmethyl)phenyl]acetic acid.
What is the SMILES notation for 2-[4-(cyclohexylsulfonylmethyl)phenyl]acetic acid?
The canonical SMILES for 2-[4-(cyclohexylsulfonylmethyl)phenyl]acetic acid is O=C(O)Cc1ccc(CS(=O)(=O)C2CCCCC2)cc1.
What is the InChIKey of 2-[4-(cyclohexylsulfonylmethyl)phenyl]acetic acid?
The InChIKey is CSXWJXRQLCYXQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O4S/c16-15(17)10-12-6-8-13(9-7-12)11-20(18,19)14-4-2-1-3-5-14/h6-9,14H,1-5,10-11H2,(H,16,17).
What are the key properties of 2-[4-(cyclohexylsulfonylmethyl)phenyl]acetic acid?
2-[4-(cyclohexylsulfonylmethyl)phenyl]acetic acid has a molecular weight of 296.39 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(cyclohexylsulfonylmethyl)phenyl]acetic acid is sourced from PubChem (CID 105345572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).