pentane-2-sulfonic acid

C5H12O3S — CID 15707017

IUPACpentane-2-sulfonic acid
SMILESCCCC(C)S(=O)(=O)O
InChIInChI=1S/C5H12O3S/c1-3-4-5(2)9(6,7)8/h5H,3-4H2,1-2H3,(H,6,7,8)
InChIKeyPDQQNRQUKBTFSA-UHFFFAOYSA-N
MW152.22 g/mol
LogP1.06
Rot. Bonds3

About pentane-2-sulfonic acid

pentane-2-sulfonic acid (PubChem CID 15707017) has the molecular formula C5H12O3S and a molecular weight of 152.22 g/mol. Its IUPAC name is pentane-2-sulfonic acid.

Molecular Properties

Compound Namepentane-2-sulfonic acid
PubChem CID15707017
Molecular FormulaC5H12O3S
Molecular Weight152.22 g/mol
Exact Mass152.05
IUPAC Namepentane-2-sulfonic acid
SMILESCCCC(C)S(=O)(=O)O
InChIInChI=1S/C5H12O3S/c1-3-4-5(2)9(6,7)8/h5H,3-4H2,1-2H3,(H,6,7,8)
InChIKeyPDQQNRQUKBTFSA-UHFFFAOYSA-N
XLogP1.06
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.22
LogP ≤ 51.06
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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Frequently Asked Questions

What is the IUPAC name of pentane-2-sulfonic acid?
The IUPAC name of pentane-2-sulfonic acid (CID 15707017) is pentane-2-sulfonic acid.
What is the SMILES notation for pentane-2-sulfonic acid?
The canonical SMILES for pentane-2-sulfonic acid is CCCC(C)S(=O)(=O)O.
What is the InChIKey of pentane-2-sulfonic acid?
The InChIKey is PDQQNRQUKBTFSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O3S/c1-3-4-5(2)9(6,7)8/h5H,3-4H2,1-2H3,(H,6,7,8).
What are the key properties of pentane-2-sulfonic acid?
pentane-2-sulfonic acid has a molecular weight of 152.22 g/mol, XLogP of 1.06, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pentane-2-sulfonic acid is sourced from PubChem (CID 15707017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).