hept-1-ene-1-sulfonic acid

C7H14O3S — CID 54140515

IUPAChept-1-ene-1-sulfonic acid
SMILESCCCCCC=CS(=O)(=O)O
InChIInChI=1S/C7H14O3S/c1-2-3-4-5-6-7-11(8,9)10/h6-7H,2-5H2,1H3,(H,8,9,10)
InChIKeyOATNUSMUMWYMJP-UHFFFAOYSA-N
MW178.25 g/mol
LogP1.97
Rot. Bonds5

About hept-1-ene-1-sulfonic acid

hept-1-ene-1-sulfonic acid (PubChem CID 54140515) has the molecular formula C7H14O3S and a molecular weight of 178.25 g/mol. Its IUPAC name is hept-1-ene-1-sulfonic acid.

Molecular Properties

Compound Namehept-1-ene-1-sulfonic acid
PubChem CID54140515
Molecular FormulaC7H14O3S
Molecular Weight178.25 g/mol
Exact Mass178.07
IUPAC Namehept-1-ene-1-sulfonic acid
SMILESCCCCCC=CS(=O)(=O)O
InChIInChI=1S/C7H14O3S/c1-2-3-4-5-6-7-11(8,9)10/h6-7H,2-5H2,1H3,(H,8,9,10)
InChIKeyOATNUSMUMWYMJP-UHFFFAOYSA-N
XLogP1.97
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.25
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of hept-1-ene-1-sulfonic acid?
The IUPAC name of hept-1-ene-1-sulfonic acid (CID 54140515) is hept-1-ene-1-sulfonic acid.
What is the SMILES notation for hept-1-ene-1-sulfonic acid?
The canonical SMILES for hept-1-ene-1-sulfonic acid is CCCCCC=CS(=O)(=O)O.
What is the InChIKey of hept-1-ene-1-sulfonic acid?
The InChIKey is OATNUSMUMWYMJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O3S/c1-2-3-4-5-6-7-11(8,9)10/h6-7H,2-5H2,1H3,(H,8,9,10).
What are the key properties of hept-1-ene-1-sulfonic acid?
hept-1-ene-1-sulfonic acid has a molecular weight of 178.25 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hept-1-ene-1-sulfonic acid is sourced from PubChem (CID 54140515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).