CID 57352872

C14H16KO3S — CID 57352872

IUPAC—
SMILESCCCCOS(=O)(=O)c1cccc2ccccc12.[K]
InChIInChI=1S/C14H16O3S.K/c1-2-3-11-17-18(15,16)14-10-6-8-12-7-4-5-9-13(12)14;/h4-10H,2-3,11H2,1H3;
InChIKeyAAUCGYPLSUPGNH-UHFFFAOYSA-N
MW303.44 g/mol
LogP2.96
Rot. Bonds5

About CID 57352872

CID 57352872 (PubChem CID 57352872) has the molecular formula C14H16KO3S and a molecular weight of 303.44 g/mol.

Molecular Properties

Compound NameCID 57352872
PubChem CID57352872
Molecular FormulaC14H16KO3S
Molecular Weight303.44 g/mol
Exact Mass303.05
IUPAC Name—
SMILESCCCCOS(=O)(=O)c1cccc2ccccc12.[K]
InChIInChI=1S/C14H16O3S.K/c1-2-3-11-17-18(15,16)14-10-6-8-12-7-4-5-9-13(12)14;/h4-10H,2-3,11H2,1H3;
InChIKeyAAUCGYPLSUPGNH-UHFFFAOYSA-N
XLogP2.96
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.44
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

CID 160937661
CID 160937661
tetracosyl naphthalene-1-sulfonate
CID 158617627
calcium;dodecyl naphthalene-1-sulfonate;hydride
CID 173445411
sodium;hydride;octyl naphthalene-1-sulfonate
CID 173042835
calcium;decyl naphthalene-1-sulfonate;hydride
CID 175405341
calcium;sodium;hydride;nonadecyl naphthalene-1-sulfonate
CID 174802695
sodium;butyl naphthalene-1-sulfonate;dodecane
CID 159299814
butyl 5-(dimethylamino)naphthalene-1-sulfonate
CID 46854645
dioctyl naphthalene-1,2-disulfonate
CID 154410963
naphthalene;naphthalen-1-ylsulfonyloxymethyl naphthalene-1-sulfonate
CID 175041270
barium(2+);hydride;naphthalen-1-ylsulfonyloxymethyl naphthalene-1-sulfonate
CID 174997305
butyl naphthalen-1-yl sulfate
CID 154488689

Frequently Asked Questions

What is the IUPAC name of CID 57352872?
The IUPAC name of CID 57352872 (CID 57352872) is not available.
What is the SMILES notation for CID 57352872?
The canonical SMILES for CID 57352872 is CCCCOS(=O)(=O)c1cccc2ccccc12.[K].
What is the InChIKey of CID 57352872?
The InChIKey is AAUCGYPLSUPGNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O3S.K/c1-2-3-11-17-18(15,16)14-10-6-8-12-7-4-5-9-13(12)14;/h4-10H,2-3,11H2,1H3;.
What are the key properties of CID 57352872?
CID 57352872 has a molecular weight of 303.44 g/mol, XLogP of 2.96, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 57352872 is sourced from PubChem (CID 57352872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).