heptane-2-sulfonic acid

C7H16O3S — CID 15707020

IUPACheptane-2-sulfonic acid
SMILESCCCCCC(C)S(=O)(=O)O
InChIInChI=1S/C7H16O3S/c1-3-4-5-6-7(2)11(8,9)10/h7H,3-6H2,1-2H3,(H,8,9,10)
InChIKeyPGFHUTLGRFUELA-UHFFFAOYSA-N
MW180.27 g/mol
LogP1.84
Rot. Bonds5

About heptane-2-sulfonic acid

heptane-2-sulfonic acid (PubChem CID 15707020) has the molecular formula C7H16O3S and a molecular weight of 180.27 g/mol. Its IUPAC name is heptane-2-sulfonic acid.

Molecular Properties

Compound Nameheptane-2-sulfonic acid
PubChem CID15707020
Molecular FormulaC7H16O3S
Molecular Weight180.27 g/mol
Exact Mass180.08
IUPAC Nameheptane-2-sulfonic acid
SMILESCCCCCC(C)S(=O)(=O)O
InChIInChI=1S/C7H16O3S/c1-3-4-5-6-7(2)11(8,9)10/h7H,3-6H2,1-2H3,(H,8,9,10)
InChIKeyPGFHUTLGRFUELA-UHFFFAOYSA-N
XLogP1.84
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.27
LogP ≤ 51.84
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 heptane-2-sulfonic acid?
The IUPAC name of heptane-2-sulfonic acid (CID 15707020) is heptane-2-sulfonic acid.
What is the SMILES notation for heptane-2-sulfonic acid?
The canonical SMILES for heptane-2-sulfonic acid is CCCCCC(C)S(=O)(=O)O.
What is the InChIKey of heptane-2-sulfonic acid?
The InChIKey is PGFHUTLGRFUELA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16O3S/c1-3-4-5-6-7(2)11(8,9)10/h7H,3-6H2,1-2H3,(H,8,9,10).
What are the key properties of heptane-2-sulfonic acid?
heptane-2-sulfonic acid has a molecular weight of 180.27 g/mol, XLogP of 1.84, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for heptane-2-sulfonic acid is sourced from PubChem (CID 15707020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).