1-Hydroxy-3,7-dimethyl-1-octanesulfonic acid

C10H22O4S — CID 111380

IUPAC1-hydroxy-3,7-dimethyloctane-1-sulfonic acid
SMILESCC(C)CCCC(C)CC(O)S(=O)(=O)O
InChIInChI=1S/C10H22O4S/c1-8(2)5-4-6-9(3)7-10(11)15(12,13)14/h8-11H,4-7H2,1-3H3,(H,12,13,14)
InChIKeyUASCJGZMOHONDS-UHFFFAOYSA-N
MW238.35 g/mol
LogP2.70
Rot. Bonds7

About 1-Hydroxy-3,7-dimethyl-1-octanesulfonic acid

1-Hydroxy-3,7-dimethyl-1-octanesulfonic acid (PubChem CID 111380) has the molecular formula C10H22O4S and a molecular weight of 238.35 g/mol. Its IUPAC name is 1-hydroxy-3,7-dimethyloctane-1-sulfonic acid.

Molecular Properties

Compound Name1-Hydroxy-3,7-dimethyl-1-octanesulfonic acid
PubChem CID111380
Molecular FormulaC10H22O4S
Molecular Weight238.35 g/mol
Exact Mass238.12
IUPAC Name1-hydroxy-3,7-dimethyloctane-1-sulfonic acid
SMILESCC(C)CCCC(C)CC(O)S(=O)(=O)O
InChIInChI=1S/C10H22O4S/c1-8(2)5-4-6-9(3)7-10(11)15(12,13)14/h8-11H,4-7H2,1-3H3,(H,12,13,14)
InChIKeyUASCJGZMOHONDS-UHFFFAOYSA-N
XLogP2.70
TPSA83.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity253

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.35
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-Hydroxy-1-dodecanesulfonic acid
CID 436962
Decanesulfonic acid alcohol
CID 21570938
1-Octanesulfonic acid, 1-hydroxy-3,7-dimethyl-, sodium salt (1:1)
CID 23668756
1-Hexanol, 2-ethyl-, methanesulfonate
CID 71329451
Sodium 1-hydroxydodecane-1-sulfonic acid
CID 54611405
2-Ethylhexanol Sulfonsaure
CID 129631717
Methanesulfonic acid--2-hexyldecan-1-ol (1/1)
CID 71335551
3-Cyclohexylpropan-1-ol;methanesulfonic acid
CID 71346347
Methanesulfonic acid--2-cyclohexylethan-1-ol (1/1)
CID 71401892
Methanesulfonic acid--2-cyclopentylethan-1-ol (1/1)
CID 71402082
CID 170845250
CID 170845250
CID 170846812
CID 170846812

Frequently Asked Questions

What is the IUPAC name of 1-Hydroxy-3,7-dimethyl-1-octanesulfonic acid?
The IUPAC name of 1-Hydroxy-3,7-dimethyl-1-octanesulfonic acid (CID 111380) is 1-hydroxy-3,7-dimethyloctane-1-sulfonic acid.
What is the SMILES notation for 1-Hydroxy-3,7-dimethyl-1-octanesulfonic acid?
The canonical SMILES for 1-Hydroxy-3,7-dimethyl-1-octanesulfonic acid is CC(C)CCCC(C)CC(O)S(=O)(=O)O.
What is the InChIKey of 1-Hydroxy-3,7-dimethyl-1-octanesulfonic acid?
The InChIKey is UASCJGZMOHONDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22O4S/c1-8(2)5-4-6-9(3)7-10(11)15(12,13)14/h8-11H,4-7H2,1-3H3,(H,12,13,14).
What are the key properties of 1-Hydroxy-3,7-dimethyl-1-octanesulfonic acid?
1-Hydroxy-3,7-dimethyl-1-octanesulfonic acid has a molecular weight of 238.35 g/mol, XLogP of 2.70, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-Hydroxy-3,7-dimethyl-1-octanesulfonic acid is sourced from PubChem (CID 111380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).