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

C10H18O5S — CID 106498315

IUPAC4-(ethylsulfonylmethyl)-4-hydroxycyclohexane-1-carboxylic acid
SMILESCCS(=O)(=O)CC1(O)CCC(C(=O)O)CC1
InChIInChI=1S/C10H18O5S/c1-2-16(14,15)7-10(13)5-3-8(4-6-10)9(11)12/h8,13H,2-7H2,1H3,(H,11,12)
InChIKeyFTOSUHNYOVVFRL-UHFFFAOYSA-N
MW250.32 g/mol
LogP0.43
Rot. Bonds4

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

4-(ethylsulfonylmethyl)-4-hydroxycyclohexane-1-carboxylic acid (PubChem CID 106498315) has the molecular formula C10H18O5S and a molecular weight of 250.32 g/mol. Its IUPAC name is 4-(ethylsulfonylmethyl)-4-hydroxycyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-(ethylsulfonylmethyl)-4-hydroxycyclohexane-1-carboxylic acid
PubChem CID106498315
Molecular FormulaC10H18O5S
Molecular Weight250.32 g/mol
Exact Mass250.09
IUPAC Name4-(ethylsulfonylmethyl)-4-hydroxycyclohexane-1-carboxylic acid
SMILESCCS(=O)(=O)CC1(O)CCC(C(=O)O)CC1
InChIInChI=1S/C10H18O5S/c1-2-16(14,15)7-10(13)5-3-8(4-6-10)9(11)12/h8,13H,2-7H2,1H3,(H,11,12)
InChIKeyFTOSUHNYOVVFRL-UHFFFAOYSA-N
XLogP0.43
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2-amino-2-oxoethyl)sulfonylmethyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 114231247
4-(cyclopentylmethylsulfonylmethyl)-4-hydroxycyclohexane-1-carboxylic acid
CID 106498339
4-hydroxy-4-[[1-hydroxypropan-2-yl(methyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 106498851
4-hydroxy-4-(propylaminomethyl)cyclohexane-1-carboxylic acid
CID 105468801
4-hydroxy-4-(propylsulfinylmethyl)cyclohexane-1-carboxylic acid
CID 106499926
4-[[cyclopropyl(propyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 106498421
4-hydroxy-4-[[methyl(2-methylbutan-2-yl)amino]methyl]cyclohexane-1-carboxylic acid
CID 106498735
4-[(4-ethylpiperidin-1-yl)methyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 106498528
4-(tert-butylsulfinylmethyl)-4-hydroxycyclohexane-1-carboxylic acid
CID 106499925
4-[[cyclopropylmethyl(propan-2-yl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 106498625
4-hydroxy-4-[(3-methylbutan-2-ylamino)methyl]cyclohexane-1-carboxylic acid
CID 106498919
4-[[bis(2-methylpropyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 106498497

Frequently Asked Questions

What is the IUPAC name of 4-(ethylsulfonylmethyl)-4-hydroxycyclohexane-1-carboxylic acid?
The IUPAC name of 4-(ethylsulfonylmethyl)-4-hydroxycyclohexane-1-carboxylic acid (CID 106498315) is 4-(ethylsulfonylmethyl)-4-hydroxycyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-(ethylsulfonylmethyl)-4-hydroxycyclohexane-1-carboxylic acid?
The canonical SMILES for 4-(ethylsulfonylmethyl)-4-hydroxycyclohexane-1-carboxylic acid is CCS(=O)(=O)CC1(O)CCC(C(=O)O)CC1.
What is the InChIKey of 4-(ethylsulfonylmethyl)-4-hydroxycyclohexane-1-carboxylic acid?
The InChIKey is FTOSUHNYOVVFRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O5S/c1-2-16(14,15)7-10(13)5-3-8(4-6-10)9(11)12/h8,13H,2-7H2,1H3,(H,11,12).
What are the key properties of 4-(ethylsulfonylmethyl)-4-hydroxycyclohexane-1-carboxylic acid?
4-(ethylsulfonylmethyl)-4-hydroxycyclohexane-1-carboxylic acid has a molecular weight of 250.32 g/mol, XLogP of 0.43, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(ethylsulfonylmethyl)-4-hydroxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 106498315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).