2-(4-hydroxycyclohexyl)sulfonyl-2-methylpropanoic acid

C10H18O5S — CID 71231707

IUPAC2-(4-hydroxycyclohexyl)sulfonyl-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)S(=O)(=O)C1CCC(O)CC1
InChIInChI=1S/C10H18O5S/c1-10(2,9(12)13)16(14,15)8-5-3-7(11)4-6-8/h7-8,11H,3-6H2,1-2H3,(H,12,13)
InChIKeyBEIZZTYQDATPIK-UHFFFAOYSA-N
MW250.32 g/mol
LogP0.57
Rot. Bonds3

About 2-(4-hydroxycyclohexyl)sulfonyl-2-methylpropanoic acid

2-(4-hydroxycyclohexyl)sulfonyl-2-methylpropanoic acid (PubChem CID 71231707) has the molecular formula C10H18O5S and a molecular weight of 250.32 g/mol. Its IUPAC name is 2-(4-hydroxycyclohexyl)sulfonyl-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(4-hydroxycyclohexyl)sulfonyl-2-methylpropanoic acid
PubChem CID71231707
Molecular FormulaC10H18O5S
Molecular Weight250.32 g/mol
Exact Mass250.09
IUPAC Name2-(4-hydroxycyclohexyl)sulfonyl-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)S(=O)(=O)C1CCC(O)CC1
InChIInChI=1S/C10H18O5S/c1-10(2,9(12)13)16(14,15)8-5-3-7(11)4-6-8/h7-8,11H,3-6H2,1-2H3,(H,12,13)
InChIKeyBEIZZTYQDATPIK-UHFFFAOYSA-N
XLogP0.57
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxycyclohexyl)sulfonyl-2-methylpropanoic acid?
The IUPAC name of 2-(4-hydroxycyclohexyl)sulfonyl-2-methylpropanoic acid (CID 71231707) is 2-(4-hydroxycyclohexyl)sulfonyl-2-methylpropanoic acid.
What is the SMILES notation for 2-(4-hydroxycyclohexyl)sulfonyl-2-methylpropanoic acid?
The canonical SMILES for 2-(4-hydroxycyclohexyl)sulfonyl-2-methylpropanoic acid is CC(C)(C(=O)O)S(=O)(=O)C1CCC(O)CC1.
What is the InChIKey of 2-(4-hydroxycyclohexyl)sulfonyl-2-methylpropanoic acid?
The InChIKey is BEIZZTYQDATPIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O5S/c1-10(2,9(12)13)16(14,15)8-5-3-7(11)4-6-8/h7-8,11H,3-6H2,1-2H3,(H,12,13).
What are the key properties of 2-(4-hydroxycyclohexyl)sulfonyl-2-methylpropanoic acid?
2-(4-hydroxycyclohexyl)sulfonyl-2-methylpropanoic acid has a molecular weight of 250.32 g/mol, XLogP of 0.57, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxycyclohexyl)sulfonyl-2-methylpropanoic acid is sourced from PubChem (CID 71231707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).