CID 172857551

C9H18KO5S — CID 172857551

IUPAC—
SMILESCCCCC(=O)OCCCCS(=O)(=O)O.[K]
InChIInChI=1S/C9H18O5S.K/c1-2-3-6-9(10)14-7-4-5-8-15(11,12)13;/h2-8H2,1H3,(H,11,12,13);
InChIKeyYXLZHVBBTYRRSP-UHFFFAOYSA-N
MW277.40 g/mol
LogP1.01
Rot. Bonds8

About CID 172857551

CID 172857551 (PubChem CID 172857551) has the molecular formula C9H18KO5S and a molecular weight of 277.40 g/mol.

Molecular Properties

Compound NameCID 172857551
PubChem CID172857551
Molecular FormulaC9H18KO5S
Molecular Weight277.40 g/mol
Exact Mass277.05
IUPAC Name—
SMILESCCCCC(=O)OCCCCS(=O)(=O)O.[K]
InChIInChI=1S/C9H18O5S.K/c1-2-3-6-9(10)14-7-4-5-8-15(11,12)13;/h2-8H2,1H3,(H,11,12,13);
InChIKeyYXLZHVBBTYRRSP-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 ≤ 500277.40
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'}

Analyze CID 172857551 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
3-heptanoyloxypropane-1-sulfonic acid
CID 165097542
2-triacontanoyloxyethanesulfonic acid
CID 134380222
nonyl pentanoate
CID 568602
CID 172853862
CID 172853862
pentyl hexanoate
CID 10886
4-octanoyloxybutane-1-sulfonate
CID 140615813
dimethyl-[2-(4-nonoxy-4-oxobutanoyl)oxyethyl]-(3-sulfopropyl)azanium
CID 59280959
4-ethoxy-4-oxobutane-1-sulfonic acid
CID 87764562
octadecyl octanoate;octyl octanoate
CID 161346280
decyl decanoate
CID 158095494
5-O-hexadecyl 1-O-octyl pentanedioate
CID 91709211

Frequently Asked Questions

What is the IUPAC name of CID 172857551?
The IUPAC name of CID 172857551 (CID 172857551) is not available.
What is the SMILES notation for CID 172857551?
The canonical SMILES for CID 172857551 is CCCCC(=O)OCCCCS(=O)(=O)O.[K].
What is the InChIKey of CID 172857551?
The InChIKey is YXLZHVBBTYRRSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O5S.K/c1-2-3-6-9(10)14-7-4-5-8-15(11,12)13;/h2-8H2,1H3,(H,11,12,13);.
What are the key properties of CID 172857551?
CID 172857551 has a molecular weight of 277.40 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 172857551 is sourced from PubChem (CID 172857551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).