4-(cyclopentylmethylsulfonylmethyl)-4-hydroxycyclohexane-1-carboxylic acid

C14H24O5S — CID 106498339

IUPAC4-(cyclopentylmethylsulfonylmethyl)-4-hydroxycyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(O)(CS(=O)(=O)CC2CCCC2)CC1
InChIInChI=1S/C14H24O5S/c15-13(16)12-5-7-14(17,8-6-12)10-20(18,19)9-11-3-1-2-4-11/h11-12,17H,1-10H2,(H,15,16)
InChIKeyQKWTVJNBUGANAZ-UHFFFAOYSA-N
MW304.41 g/mol
LogP1.60
Rot. Bonds5

About 4-(cyclopentylmethylsulfonylmethyl)-4-hydroxycyclohexane-1-carboxylic acid

4-(cyclopentylmethylsulfonylmethyl)-4-hydroxycyclohexane-1-carboxylic acid (PubChem CID 106498339) has the molecular formula C14H24O5S and a molecular weight of 304.41 g/mol. Its IUPAC name is 4-(cyclopentylmethylsulfonylmethyl)-4-hydroxycyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-(cyclopentylmethylsulfonylmethyl)-4-hydroxycyclohexane-1-carboxylic acid
PubChem CID106498339
Molecular FormulaC14H24O5S
Molecular Weight304.41 g/mol
Exact Mass304.13
IUPAC Name4-(cyclopentylmethylsulfonylmethyl)-4-hydroxycyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(O)(CS(=O)(=O)CC2CCCC2)CC1
InChIInChI=1S/C14H24O5S/c15-13(16)12-5-7-14(17,8-6-12)10-20(18,19)9-11-3-1-2-4-11/h11-12,17H,1-10H2,(H,15,16)
InChIKeyQKWTVJNBUGANAZ-UHFFFAOYSA-N
XLogP1.60
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.41
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(ethylsulfonylmethyl)-4-hydroxycyclohexane-1-carboxylic acid
CID 106498315
4-[(2-amino-2-oxoethyl)sulfonylmethyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 114231247
4-[(4-ethylpiperidin-1-yl)methyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 106498528
4-[[(2-ethylcyclohexyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 106499307
4-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 106498556
cyclopentanecarboxylic acid
CID 18840
4-(chlorosulfonylmethyl)cyclohexane-1-carboxylic acid
CID 146591090
4-(tert-butylsulfinylmethyl)-4-hydroxycyclohexane-1-carboxylic acid
CID 106499925
4-hydroxy-4-[[(2-propan-2-ylcyclohexyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 106499699
4-hydroxy-4-[[(2-methylcycloheptyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 106499521
4-[[cyclopropylmethyl(propan-2-yl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 106498625
4-hydroxy-4-(propylsulfinylmethyl)cyclohexane-1-carboxylic acid
CID 106499926

Frequently Asked Questions

What is the IUPAC name of 4-(cyclopentylmethylsulfonylmethyl)-4-hydroxycyclohexane-1-carboxylic acid?
The IUPAC name of 4-(cyclopentylmethylsulfonylmethyl)-4-hydroxycyclohexane-1-carboxylic acid (CID 106498339) is 4-(cyclopentylmethylsulfonylmethyl)-4-hydroxycyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-(cyclopentylmethylsulfonylmethyl)-4-hydroxycyclohexane-1-carboxylic acid?
The canonical SMILES for 4-(cyclopentylmethylsulfonylmethyl)-4-hydroxycyclohexane-1-carboxylic acid is O=C(O)C1CCC(O)(CS(=O)(=O)CC2CCCC2)CC1.
What is the InChIKey of 4-(cyclopentylmethylsulfonylmethyl)-4-hydroxycyclohexane-1-carboxylic acid?
The InChIKey is QKWTVJNBUGANAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O5S/c15-13(16)12-5-7-14(17,8-6-12)10-20(18,19)9-11-3-1-2-4-11/h11-12,17H,1-10H2,(H,15,16).
What are the key properties of 4-(cyclopentylmethylsulfonylmethyl)-4-hydroxycyclohexane-1-carboxylic acid?
4-(cyclopentylmethylsulfonylmethyl)-4-hydroxycyclohexane-1-carboxylic acid has a molecular weight of 304.41 g/mol, XLogP of 1.60, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopentylmethylsulfonylmethyl)-4-hydroxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 106498339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).