3,3-dimethylpentane-1-sulfonate;methane

C8H19O3S- — CID 157096676

IUPAC3,3-dimethylpentane-1-sulfonate;methane
SMILESC.CCC(C)(C)CCS(=O)(=O)[O-]
InChIInChI=1S/C7H16O3S.CH4/c1-4-7(2,3)5-6-11(8,9)10;/h4-6H2,1-3H3,(H,8,9,10);1H4/p-1
InChIKeyAFHFNDQVKZVGMY-UHFFFAOYSA-M
MW195.30 g/mol
LogP1.99
Rot. Bonds4

About 3,3-dimethylpentane-1-sulfonate;methane

3,3-dimethylpentane-1-sulfonate;methane (PubChem CID 157096676) has the molecular formula C8H19O3S- and a molecular weight of 195.30 g/mol. Its IUPAC name is 3,3-dimethylpentane-1-sulfonate;methane.

Molecular Properties

Compound Name3,3-dimethylpentane-1-sulfonate;methane
PubChem CID157096676
Molecular FormulaC8H19O3S-
Molecular Weight195.30 g/mol
Exact Mass195.11
IUPAC Name3,3-dimethylpentane-1-sulfonate;methane
SMILESC.CCC(C)(C)CCS(=O)(=O)[O-]
InChIInChI=1S/C7H16O3S.CH4/c1-4-7(2,3)5-6-11(8,9)10;/h4-6H2,1-3H3,(H,8,9,10);1H4/p-1
InChIKeyAFHFNDQVKZVGMY-UHFFFAOYSA-M
XLogP1.99
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.30
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,3-dimethylpentane-1-sulfonyl fluoride
CID 165452848
diazanium;3,3-dimethylbutane-1-sulfonate;hydrogen sulfate
CID 155673965
lithium propane-1-sulfonate
CID 131984534
tetrakis(3,3-dimethylpentane);methane
CID 159658641
3,3-dimethylpentane;methane
CID 158185076
dilithium;ethane-1,2-disulfonate
CID 87246309
potassium propane-1-sulfonate
CID 23693600
cerium(3+);tris(propane-1-sulfonate)
CID 159815250
sodium 3,3,3-trihydroxypropane-1-sulfonate
CID 175125051
3,3-dimethylhexane
CID 11233
lithium butane-1-sulfonate
CID 23684871
ethanesulfonate;ruthenium(3+)
CID 139771626

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethylpentane-1-sulfonate;methane?
The IUPAC name of 3,3-dimethylpentane-1-sulfonate;methane (CID 157096676) is 3,3-dimethylpentane-1-sulfonate;methane.
What is the SMILES notation for 3,3-dimethylpentane-1-sulfonate;methane?
The canonical SMILES for 3,3-dimethylpentane-1-sulfonate;methane is C.CCC(C)(C)CCS(=O)(=O)[O-].
What is the InChIKey of 3,3-dimethylpentane-1-sulfonate;methane?
The InChIKey is AFHFNDQVKZVGMY-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H16O3S.CH4/c1-4-7(2,3)5-6-11(8,9)10;/h4-6H2,1-3H3,(H,8,9,10);1H4/p-1.
What are the key properties of 3,3-dimethylpentane-1-sulfonate;methane?
3,3-dimethylpentane-1-sulfonate;methane has a molecular weight of 195.30 g/mol, XLogP of 1.99, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylpentane-1-sulfonate;methane is sourced from PubChem (CID 157096676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).