4,6-dimethylheptane-1-sulfonic acid

C9H20O3S — CID 90030626

IUPAC4,6-dimethylheptane-1-sulfonic acid
SMILESCC(C)CC(C)CCCS(=O)(=O)O
InChIInChI=1S/C9H20O3S/c1-8(2)7-9(3)5-4-6-13(10,11)12/h8-9H,4-7H2,1-3H3,(H,10,11,12)
InChIKeyYFVYKIOAVZNCFC-UHFFFAOYSA-N
MW208.32 g/mol
LogP2.34
Rot. Bonds6

About 4,6-dimethylheptane-1-sulfonic acid

4,6-dimethylheptane-1-sulfonic acid (PubChem CID 90030626) has the molecular formula C9H20O3S and a molecular weight of 208.32 g/mol. Its IUPAC name is 4,6-dimethylheptane-1-sulfonic acid.

Molecular Properties

Compound Name4,6-dimethylheptane-1-sulfonic acid
PubChem CID90030626
Molecular FormulaC9H20O3S
Molecular Weight208.32 g/mol
Exact Mass208.11
IUPAC Name4,6-dimethylheptane-1-sulfonic acid
SMILESCC(C)CC(C)CCCS(=O)(=O)O
InChIInChI=1S/C9H20O3S/c1-8(2)7-9(3)5-4-6-13(10,11)12/h8-9H,4-7H2,1-3H3,(H,10,11,12)
InChIKeyYFVYKIOAVZNCFC-UHFFFAOYSA-N
XLogP2.34
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.32
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-methylhexane-1,6-disulfonic acid
CID 172692648
16-methylheptadecane-1-sulfonic acid
CID 19380804
3-(2,4-dimethylpentoxy)-3-oxopropane-1-sulfonic acid
CID 166989431
(3S)-3-amino-5-methylhexane-1-sulfonic acid
CID 58052699
lithium;hydride;3-methylbutane-1-sulfonic acid
CID 174653708
4-(1-sulfoethyl)heptane-1,5-disulfonic acid
CID 90691659
6-methylheptan-1-amine;8-methylnonane-1-sulfonic acid
CID 175529439
4,5-dimethyl-6-oxohex-5-ene-1-sulfonic acid
CID 168873078
butane-2-sulfonic acid;2-methylbutane-1-sulfonic acid;4-methylhexane-1-sulfonic acid;3-methylpentane-1-sulfonic acid
CID 158385667
2-methylbutane-1,4-disulfonic acid
CID 23460781
4,6-dimethylheptanal
CID 57105228
8,10-dimethylundecan-2-one
CID 90238828

Frequently Asked Questions

What is the IUPAC name of 4,6-dimethylheptane-1-sulfonic acid?
The IUPAC name of 4,6-dimethylheptane-1-sulfonic acid (CID 90030626) is 4,6-dimethylheptane-1-sulfonic acid.
What is the SMILES notation for 4,6-dimethylheptane-1-sulfonic acid?
The canonical SMILES for 4,6-dimethylheptane-1-sulfonic acid is CC(C)CC(C)CCCS(=O)(=O)O.
What is the InChIKey of 4,6-dimethylheptane-1-sulfonic acid?
The InChIKey is YFVYKIOAVZNCFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O3S/c1-8(2)7-9(3)5-4-6-13(10,11)12/h8-9H,4-7H2,1-3H3,(H,10,11,12).
What are the key properties of 4,6-dimethylheptane-1-sulfonic acid?
4,6-dimethylheptane-1-sulfonic acid has a molecular weight of 208.32 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethylheptane-1-sulfonic acid is sourced from PubChem (CID 90030626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).