1-tert-butylsulfonyloctan-2-ol

C12H26O3S — CID 545154

IUPAC1-tert-butylsulfonyloctan-2-ol
SMILESCCCCCCC(O)CS(=O)(=O)C(C)(C)C
InChIInChI=1S/C12H26O3S/c1-5-6-7-8-9-11(13)10-16(14,15)12(2,3)4/h11,13H,5-10H2,1-4H3
InChIKeyALWKKTRPXBEHJE-UHFFFAOYSA-N
MW250.40 g/mol
LogP2.53
Rot. Bonds7

About 1-tert-butylsulfonyloctan-2-ol

1-tert-butylsulfonyloctan-2-ol (PubChem CID 545154) has the molecular formula C12H26O3S and a molecular weight of 250.40 g/mol. Its IUPAC name is 1-tert-butylsulfonyloctan-2-ol.

Molecular Properties

Compound Name1-tert-butylsulfonyloctan-2-ol
PubChem CID545154
Molecular FormulaC12H26O3S
Molecular Weight250.40 g/mol
Exact Mass250.16
IUPAC Name1-tert-butylsulfonyloctan-2-ol
SMILESCCCCCCC(O)CS(=O)(=O)C(C)(C)C
InChIInChI=1S/C12H26O3S/c1-5-6-7-8-9-11(13)10-16(14,15)12(2,3)4/h11,13H,5-10H2,1-4H3
InChIKeyALWKKTRPXBEHJE-UHFFFAOYSA-N
XLogP2.53
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.40
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-Dodecanesulfonic acid, 3-hydroxy-, sodium salt (1:1)
CID 23680053
Sodium 2-hydroxy-1-undecane sulfonate
CID 90187667
1-Dodecanesulfonic acid, 2(3-,4-,5-,6 or 7)-hydroxy-
CID 3015057
4-(Octylsulfonyl)butan-1-ol
CID 5302358
4-Hydroxytetradecane 1-sulfonic acid
CID 20387175
12-Hydroxydodecyl methyl sulfoxide
CID 23126762
1-(2-Hydroxydecylsulfinyl)decan-2-ol
CID 53471255
3-Hydroxydodecane-1-sulfonic acid
CID 20387159
Sodium 2-hydroxydodecane-1-sulphonate
CID 23663669
Sodium 2-hydroxyoctane-1-sulfonate
CID 23671002
Sodium 2-hydroxytetradecane-1-sulfonate
CID 23677354
Sodium 4-hydroxydodecane-1-sulfonate
CID 23680038

Frequently Asked Questions

What is the IUPAC name of 1-tert-butylsulfonyloctan-2-ol?
The IUPAC name of 1-tert-butylsulfonyloctan-2-ol (CID 545154) is 1-tert-butylsulfonyloctan-2-ol.
What is the SMILES notation for 1-tert-butylsulfonyloctan-2-ol?
The canonical SMILES for 1-tert-butylsulfonyloctan-2-ol is CCCCCCC(O)CS(=O)(=O)C(C)(C)C.
What is the InChIKey of 1-tert-butylsulfonyloctan-2-ol?
The InChIKey is ALWKKTRPXBEHJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O3S/c1-5-6-7-8-9-11(13)10-16(14,15)12(2,3)4/h11,13H,5-10H2,1-4H3.
What are the key properties of 1-tert-butylsulfonyloctan-2-ol?
1-tert-butylsulfonyloctan-2-ol has a molecular weight of 250.40 g/mol, XLogP of 2.53, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butylsulfonyloctan-2-ol is sourced from PubChem (CID 545154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).