5-methyl-6-oxoheptane-2-sulfonic acid

C8H16O4S — CID 164944783

IUPAC5-methyl-6-oxoheptane-2-sulfonic acid
SMILESCC(=O)C(C)CCC(C)S(=O)(=O)O
InChIInChI=1S/C8H16O4S/c1-6(8(3)9)4-5-7(2)13(10,11)12/h6-7H,4-5H2,1-3H3,(H,10,11,12)
InChIKeyLWKWIGHAZPTBKK-UHFFFAOYSA-N
MW208.28 g/mol
LogP1.27
Rot. Bonds5

About 5-methyl-6-oxoheptane-2-sulfonic acid

5-methyl-6-oxoheptane-2-sulfonic acid (PubChem CID 164944783) has the molecular formula C8H16O4S and a molecular weight of 208.28 g/mol. Its IUPAC name is 5-methyl-6-oxoheptane-2-sulfonic acid.

Molecular Properties

Compound Name5-methyl-6-oxoheptane-2-sulfonic acid
PubChem CID164944783
Molecular FormulaC8H16O4S
Molecular Weight208.28 g/mol
Exact Mass208.08
IUPAC Name5-methyl-6-oxoheptane-2-sulfonic acid
SMILESCC(=O)C(C)CCC(C)S(=O)(=O)O
InChIInChI=1S/C8H16O4S/c1-6(8(3)9)4-5-7(2)13(10,11)12/h6-7H,4-5H2,1-3H3,(H,10,11,12)
InChIKeyLWKWIGHAZPTBKK-UHFFFAOYSA-N
XLogP1.27
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.28
LogP ≤ 51.27
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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Related Compounds

6-amino-3-methylheptan-2-one
CID 171808053
tetradecane-2,13-disulfonic acid
CID 155491142
2-methyl-3-oxobutane-1-sulfonic acid
CID 174550329
4-silylbutane-2-sulfonic acid
CID 175153997
5-hydroperoxyhexane-2-sulfonic acid
CID 20769707
3-methyl-6-methylsulfonylhexan-2-one
CID 63191488
4-methylsulfanylbutane-2-sulfonic acid
CID 118258379
(2R)-butane-2-sulfonic acid
CID 46398806
pentadecane-2-sulfonic acid
CID 22415353
dodecane-2-sulfonic acid
CID 18963549
4-aminobutane-2-sulfonic acid;phosphoric acid
CID 175430155
13-aminotridecane-2-sulfonic acid
CID 142636781

Frequently Asked Questions

What is the IUPAC name of 5-methyl-6-oxoheptane-2-sulfonic acid?
The IUPAC name of 5-methyl-6-oxoheptane-2-sulfonic acid (CID 164944783) is 5-methyl-6-oxoheptane-2-sulfonic acid.
What is the SMILES notation for 5-methyl-6-oxoheptane-2-sulfonic acid?
The canonical SMILES for 5-methyl-6-oxoheptane-2-sulfonic acid is CC(=O)C(C)CCC(C)S(=O)(=O)O.
What is the InChIKey of 5-methyl-6-oxoheptane-2-sulfonic acid?
The InChIKey is LWKWIGHAZPTBKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O4S/c1-6(8(3)9)4-5-7(2)13(10,11)12/h6-7H,4-5H2,1-3H3,(H,10,11,12).
What are the key properties of 5-methyl-6-oxoheptane-2-sulfonic acid?
5-methyl-6-oxoheptane-2-sulfonic acid has a molecular weight of 208.28 g/mol, XLogP of 1.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-6-oxoheptane-2-sulfonic acid is sourced from PubChem (CID 164944783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).