3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropane-1-sulfonic acid

C13H26O4S — CID 87267060

IUPAC3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropane-1-sulfonic acid
SMILESCC1CCC(C(C)C)C(OCCCS(=O)(=O)O)C1
InChIInChI=1S/C13H26O4S/c1-10(2)12-6-5-11(3)9-13(12)17-7-4-8-18(14,15)16/h10-13H,4-9H2,1-3H3,(H,14,15,16)
InChIKeyJEYLXFNYQXDQGR-UHFFFAOYSA-N
MW278.41 g/mol
LogP2.74
Rot. Bonds6

About 3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropane-1-sulfonic acid

3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropane-1-sulfonic acid (PubChem CID 87267060) has the molecular formula C13H26O4S and a molecular weight of 278.41 g/mol. Its IUPAC name is 3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropane-1-sulfonic acid.

Molecular Properties

Compound Name3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropane-1-sulfonic acid
PubChem CID87267060
Molecular FormulaC13H26O4S
Molecular Weight278.41 g/mol
Exact Mass278.16
IUPAC Name3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropane-1-sulfonic acid
SMILESCC1CCC(C(C)C)C(OCCCS(=O)(=O)O)C1
InChIInChI=1S/C13H26O4S/c1-10(2)12-6-5-11(3)9-13(12)17-7-4-8-18(14,15)16/h10-13H,4-9H2,1-3H3,(H,14,15,16)
InChIKeyJEYLXFNYQXDQGR-UHFFFAOYSA-N
XLogP2.74
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.41
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropan-1-ol
CID 16734861
2-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyethanol
CID 11651336
4-methyl-1-propan-2-yl-2-propoxycyclohexane
CID 54499043
N-tert-butyl-4-(5-methyl-2-propan-2-ylcyclohexyl)oxybutan-1-amine
CID 62445917
5-(5-methyl-2-propan-2-ylcyclohexyl)oxypentan-1-amine
CID 54966296
(1S,2R,4R)-2-(2-bromoethoxy)-4-methyl-1-propan-2-ylcyclohexane
CID 22883721
2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyethanethiol
CID 131866620
2,2-dimethyl-6-(5-methyl-2-propan-2-ylcyclohexyl)oxyhexan-1-amine
CID 106708589
N-(cyclopropylmethyl)-2-(5-methyl-2-propan-2-ylcyclohexyl)oxyethanamine
CID 62572050
N-(2-methoxyethyl)-3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropan-1-amine
CID 55088056
(1S,2R,4R)-2-ethoxy-4-methyl-1-propan-2-ylcyclohexane
CID 11086237
2-[(1S,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetic acid
CID 25277154

Frequently Asked Questions

What is the IUPAC name of 3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropane-1-sulfonic acid?
The IUPAC name of 3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropane-1-sulfonic acid (CID 87267060) is 3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropane-1-sulfonic acid.
What is the SMILES notation for 3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropane-1-sulfonic acid?
The canonical SMILES for 3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropane-1-sulfonic acid is CC1CCC(C(C)C)C(OCCCS(=O)(=O)O)C1.
What is the InChIKey of 3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropane-1-sulfonic acid?
The InChIKey is JEYLXFNYQXDQGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O4S/c1-10(2)12-6-5-11(3)9-13(12)17-7-4-8-18(14,15)16/h10-13H,4-9H2,1-3H3,(H,14,15,16).
What are the key properties of 3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropane-1-sulfonic acid?
3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropane-1-sulfonic acid has a molecular weight of 278.41 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropane-1-sulfonic acid is sourced from PubChem (CID 87267060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).