2-sulfohexanoic acid

C6H12O5S — CID 71380963

IUPAC2-sulfohexanoic acid
SMILESCCCCC(C(=O)O)S(=O)(=O)O
InChIInChI=1S/C6H12O5S/c1-2-3-4-5(6(7)8)12(9,10)11/h5H,2-4H2,1H3,(H,7,8)(H,9,10,11)
InChIKeyDPZJZJRGYMNBIB-UHFFFAOYSA-N
MW196.22 g/mol
LogP0.52
Rot. Bonds5

About 2-sulfohexanoic acid

2-sulfohexanoic acid (PubChem CID 71380963) has the molecular formula C6H12O5S and a molecular weight of 196.22 g/mol. Its IUPAC name is 2-sulfohexanoic acid.

Molecular Properties

Compound Name2-sulfohexanoic acid
PubChem CID71380963
Molecular FormulaC6H12O5S
Molecular Weight196.22 g/mol
Exact Mass196.04
IUPAC Name2-sulfohexanoic acid
SMILESCCCCC(C(=O)O)S(=O)(=O)O
InChIInChI=1S/C6H12O5S/c1-2-3-4-5(6(7)8)12(9,10)11/h5H,2-4H2,1H3,(H,7,8)(H,9,10,11)
InChIKeyDPZJZJRGYMNBIB-UHFFFAOYSA-N
XLogP0.52
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.22
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

16-dimethylarsanyl-2-sulfohexadecanoic acid
CID 172841380
calcium;bis(3-methanidylheptane);2-sulfobutanedioic acid
CID 88624874
dipotassium;hydride;2-sulfohexanedioic acid
CID 173413962
sodium;azane;3-methanidylheptane;octane;2-sulfobutanedioic acid
CID 161230992
phosphane;2-propylhexanoic acid
CID 87429538
λ2-stannane;2-propylhexanoic acid
CID 174232814
potassium 2-sulfohexadecanoate
CID 87204101
(2R)-1-ethoxy-1-oxodocosane-2-sulfonic acid
CID 98160424
(2R)-1-ethoxy-1-oxododecane-2-sulfonic acid
CID 96570930
sodium 2-sulfododecanoate
CID 23687743
calcium bis(2-sulfohexadecanoate)
CID 139656098
nonane-5-sulfonic acid
CID 22325204

Frequently Asked Questions

What is the IUPAC name of 2-sulfohexanoic acid?
The IUPAC name of 2-sulfohexanoic acid (CID 71380963) is 2-sulfohexanoic acid.
What is the SMILES notation for 2-sulfohexanoic acid?
The canonical SMILES for 2-sulfohexanoic acid is CCCCC(C(=O)O)S(=O)(=O)O.
What is the InChIKey of 2-sulfohexanoic acid?
The InChIKey is DPZJZJRGYMNBIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O5S/c1-2-3-4-5(6(7)8)12(9,10)11/h5H,2-4H2,1H3,(H,7,8)(H,9,10,11).
What are the key properties of 2-sulfohexanoic acid?
2-sulfohexanoic acid has a molecular weight of 196.22 g/mol, XLogP of 0.52, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfohexanoic acid is sourced from PubChem (CID 71380963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).