CID 172853862

C9H18CaO5S — CID 172853862

IUPAC—
SMILESCCC(=O)OCCCCCCS(=O)(=O)O.[Ca]
InChIInChI=1S/C9H18O5S.Ca/c1-2-9(10)14-7-5-3-4-6-8-15(11,12)13;/h2-8H2,1H3,(H,11,12,13);
InChIKeyYKWXTCQTMMFLNR-UHFFFAOYSA-N
MW278.38 g/mol
LogP1.01
Rot. Bonds8

About CID 172853862

CID 172853862 (PubChem CID 172853862) has the molecular formula C9H18CaO5S and a molecular weight of 278.38 g/mol.

Molecular Properties

Compound NameCID 172853862
PubChem CID172853862
Molecular FormulaC9H18CaO5S
Molecular Weight278.38 g/mol
Exact Mass278.05
IUPAC Name—
SMILESCCC(=O)OCCCCCCS(=O)(=O)O.[Ca]
InChIInChI=1S/C9H18O5S.Ca/c1-2-9(10)14-7-5-3-4-6-8-15(11,12)13;/h2-8H2,1H3,(H,11,12,13);
InChIKeyYKWXTCQTMMFLNR-UHFFFAOYSA-N
XLogP1.01
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 51.01
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'}

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Related Compounds

14-propanoyloxytetradecyl propanoate
CID 100931915
CID 172860627
CID 172860627
CID 172857551
CID 172857551
3-heptanoyloxypropane-1-sulfonic acid
CID 165097542
9-hydroxynonyl propanoate
CID 90020173
dimethyl-[2-(4-nonoxy-4-oxobutanoyl)oxyethyl]-(3-sulfopropyl)azanium
CID 59280959
[(Z)-octadec-9-enyl] propanoate;sulfuric acid
CID 159542544
5-ethoxypentane-1-sulfonic acid
CID 56995541
3-propanoyloxypropane-1-sulfonate;rubidium(1+)
CID 158823574
2-hexacosoxy-2-oxoethanesulfonic acid
CID 86750635
pentyl propanoate;hydrofluoride
CID 174645674
octyl propanoate;propanoic acid
CID 87090257

Frequently Asked Questions

What is the IUPAC name of CID 172853862?
The IUPAC name of CID 172853862 (CID 172853862) is not available.
What is the SMILES notation for CID 172853862?
The canonical SMILES for CID 172853862 is CCC(=O)OCCCCCCS(=O)(=O)O.[Ca].
What is the InChIKey of CID 172853862?
The InChIKey is YKWXTCQTMMFLNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O5S.Ca/c1-2-9(10)14-7-5-3-4-6-8-15(11,12)13;/h2-8H2,1H3,(H,11,12,13);.
What are the key properties of CID 172853862?
CID 172853862 has a molecular weight of 278.38 g/mol, XLogP of 1.01, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172853862 is sourced from PubChem (CID 172853862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).