3-cyclohexyl-2-propan-2-yloxypropane-1-sulfonic acid

C12H24O4S — CID 156663594

IUPAC3-cyclohexyl-2-propan-2-yloxypropane-1-sulfonic acid
SMILESCC(C)OC(CC1CCCCC1)CS(=O)(=O)O
InChIInChI=1S/C12H24O4S/c1-10(2)16-12(9-17(13,14)15)8-11-6-4-3-5-7-11/h10-12H,3-9H2,1-2H3,(H,13,14,15)
InChIKeyFWHMCQCCCHCHLN-UHFFFAOYSA-N
MW264.39 g/mol
LogP2.64
Rot. Bonds6

About 3-cyclohexyl-2-propan-2-yloxypropane-1-sulfonic acid

3-cyclohexyl-2-propan-2-yloxypropane-1-sulfonic acid (PubChem CID 156663594) has the molecular formula C12H24O4S and a molecular weight of 264.39 g/mol. Its IUPAC name is 3-cyclohexyl-2-propan-2-yloxypropane-1-sulfonic acid.

Molecular Properties

Compound Name3-cyclohexyl-2-propan-2-yloxypropane-1-sulfonic acid
PubChem CID156663594
Molecular FormulaC12H24O4S
Molecular Weight264.39 g/mol
Exact Mass264.14
IUPAC Name3-cyclohexyl-2-propan-2-yloxypropane-1-sulfonic acid
SMILESCC(C)OC(CC1CCCCC1)CS(=O)(=O)O
InChIInChI=1S/C12H24O4S/c1-10(2)16-12(9-17(13,14)15)8-11-6-4-3-5-7-11/h10-12H,3-9H2,1-2H3,(H,13,14,15)
InChIKeyFWHMCQCCCHCHLN-UHFFFAOYSA-N
XLogP2.64
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-2-propan-2-yloxypropane-1-sulfonic acid?
The IUPAC name of 3-cyclohexyl-2-propan-2-yloxypropane-1-sulfonic acid (CID 156663594) is 3-cyclohexyl-2-propan-2-yloxypropane-1-sulfonic acid.
What is the SMILES notation for 3-cyclohexyl-2-propan-2-yloxypropane-1-sulfonic acid?
The canonical SMILES for 3-cyclohexyl-2-propan-2-yloxypropane-1-sulfonic acid is CC(C)OC(CC1CCCCC1)CS(=O)(=O)O.
What is the InChIKey of 3-cyclohexyl-2-propan-2-yloxypropane-1-sulfonic acid?
The InChIKey is FWHMCQCCCHCHLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O4S/c1-10(2)16-12(9-17(13,14)15)8-11-6-4-3-5-7-11/h10-12H,3-9H2,1-2H3,(H,13,14,15).
What are the key properties of 3-cyclohexyl-2-propan-2-yloxypropane-1-sulfonic acid?
3-cyclohexyl-2-propan-2-yloxypropane-1-sulfonic acid has a molecular weight of 264.39 g/mol, XLogP of 2.64, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-2-propan-2-yloxypropane-1-sulfonic acid is sourced from PubChem (CID 156663594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).