11-(1-hydroxycyclohexyl)-8-methylsulfonylundecanoic acid

C18H34O5S — CID 21317647

IUPAC11-(1-hydroxycyclohexyl)-8-methylsulfonylundecanoic acid
SMILESCS(=O)(=O)C(CCCCCCC(=O)O)CCCC1(O)CCCCC1
InChIInChI=1S/C18H34O5S/c1-24(22,23)16(10-5-2-3-6-12-17(19)20)11-9-15-18(21)13-7-4-8-14-18/h16,21H,2-15H2,1H3,(H,19,20)
InChIKeyVEGHWAOTBLBDGS-UHFFFAOYSA-N
MW362.53 g/mol
LogP3.69
Rot. Bonds12

About 11-(1-hydroxycyclohexyl)-8-methylsulfonylundecanoic acid

11-(1-hydroxycyclohexyl)-8-methylsulfonylundecanoic acid (PubChem CID 21317647) has the molecular formula C18H34O5S and a molecular weight of 362.53 g/mol. Its IUPAC name is 11-(1-hydroxycyclohexyl)-8-methylsulfonylundecanoic acid.

Molecular Properties

Compound Name11-(1-hydroxycyclohexyl)-8-methylsulfonylundecanoic acid
PubChem CID21317647
Molecular FormulaC18H34O5S
Molecular Weight362.53 g/mol
Exact Mass362.21
IUPAC Name11-(1-hydroxycyclohexyl)-8-methylsulfonylundecanoic acid
SMILESCS(=O)(=O)C(CCCCCCC(=O)O)CCCC1(O)CCCCC1
InChIInChI=1S/C18H34O5S/c1-24(22,23)16(10-5-2-3-6-12-17(19)20)11-9-15-18(21)13-7-4-8-14-18/h16,21H,2-15H2,1H3,(H,19,20)
InChIKeyVEGHWAOTBLBDGS-UHFFFAOYSA-N
XLogP3.69
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.53
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 11-(1-hydroxycyclohexyl)-8-methylsulfonylundecanoic acid?
The IUPAC name of 11-(1-hydroxycyclohexyl)-8-methylsulfonylundecanoic acid (CID 21317647) is 11-(1-hydroxycyclohexyl)-8-methylsulfonylundecanoic acid.
What is the SMILES notation for 11-(1-hydroxycyclohexyl)-8-methylsulfonylundecanoic acid?
The canonical SMILES for 11-(1-hydroxycyclohexyl)-8-methylsulfonylundecanoic acid is CS(=O)(=O)C(CCCCCCC(=O)O)CCCC1(O)CCCCC1.
What is the InChIKey of 11-(1-hydroxycyclohexyl)-8-methylsulfonylundecanoic acid?
The InChIKey is VEGHWAOTBLBDGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O5S/c1-24(22,23)16(10-5-2-3-6-12-17(19)20)11-9-15-18(21)13-7-4-8-14-18/h16,21H,2-15H2,1H3,(H,19,20).
What are the key properties of 11-(1-hydroxycyclohexyl)-8-methylsulfonylundecanoic acid?
11-(1-hydroxycyclohexyl)-8-methylsulfonylundecanoic acid has a molecular weight of 362.53 g/mol, XLogP of 3.69, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(1-hydroxycyclohexyl)-8-methylsulfonylundecanoic acid is sourced from PubChem (CID 21317647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).