3-heptanoyloxypropane-1-sulfonic acid

C10H20O5S — CID 165097542

IUPAC3-heptanoyloxypropane-1-sulfonic acid
SMILESCCCCCCC(=O)OCCCS(=O)(=O)O
InChIInChI=1S/C10H20O5S/c1-2-3-4-5-7-10(11)15-8-6-9-16(12,13)14/h2-9H2,1H3,(H,12,13,14)
InChIKeyUPJWPDVPAXWVAY-UHFFFAOYSA-N
MW252.33 g/mol
LogP1.78
Rot. Bonds9

About 3-heptanoyloxypropane-1-sulfonic acid

3-heptanoyloxypropane-1-sulfonic acid (PubChem CID 165097542) has the molecular formula C10H20O5S and a molecular weight of 252.33 g/mol. Its IUPAC name is 3-heptanoyloxypropane-1-sulfonic acid.

Molecular Properties

Compound Name3-heptanoyloxypropane-1-sulfonic acid
PubChem CID165097542
Molecular FormulaC10H20O5S
Molecular Weight252.33 g/mol
Exact Mass252.10
IUPAC Name3-heptanoyloxypropane-1-sulfonic acid
SMILESCCCCCCC(=O)OCCCS(=O)(=O)O
InChIInChI=1S/C10H20O5S/c1-2-3-4-5-7-10(11)15-8-6-9-16(12,13)14/h2-9H2,1H3,(H,12,13,14)
InChIKeyUPJWPDVPAXWVAY-UHFFFAOYSA-N
XLogP1.78
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.33
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-heptanoyloxypropane-1-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 172860627
CID 172860627
2-triacontanoyloxyethanesulfonic acid
CID 134380222
CID 172857551
CID 172857551
dioctyl hexanedioate
CID 161382548
14-O-[14-[14-oxo-14-[14-[14-oxo-14-(14-tetradecanoyloxytetradecoxy)tetradecanoyl]oxytetradecoxy]tetradecanoyl]oxytetradecyl] 1-O-(14-tetradecanoyloxytetradecyl) tetradecanedioate
CID 102181696
diheptyl octadecanedioate
CID 87117426
dotriacontyl octadecanoate
CID 175696466
3-hexadecanoyloxypropyl heptadecanoate
CID 54138820
nonadecyl hexatriacontanoate
CID 168953130
tridecyl icosanoate
CID 54511653
dioctyl pentadecanedioate
CID 87116473
hexadecyl nonanoate
CID 23372338

Frequently Asked Questions

What is the IUPAC name of 3-heptanoyloxypropane-1-sulfonic acid?
The IUPAC name of 3-heptanoyloxypropane-1-sulfonic acid (CID 165097542) is 3-heptanoyloxypropane-1-sulfonic acid.
What is the SMILES notation for 3-heptanoyloxypropane-1-sulfonic acid?
The canonical SMILES for 3-heptanoyloxypropane-1-sulfonic acid is CCCCCCC(=O)OCCCS(=O)(=O)O.
What is the InChIKey of 3-heptanoyloxypropane-1-sulfonic acid?
The InChIKey is UPJWPDVPAXWVAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O5S/c1-2-3-4-5-7-10(11)15-8-6-9-16(12,13)14/h2-9H2,1H3,(H,12,13,14).
What are the key properties of 3-heptanoyloxypropane-1-sulfonic acid?
3-heptanoyloxypropane-1-sulfonic acid has a molecular weight of 252.33 g/mol, XLogP of 1.78, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-heptanoyloxypropane-1-sulfonic acid is sourced from PubChem (CID 165097542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).