CID 160937661

C20H28KO3S — CID 160937661

IUPAC—
SMILESCCCCCCCCCCOS(=O)(=O)c1cccc2ccccc12.[K]
InChIInChI=1S/C20H28O3S.K/c1-2-3-4-5-6-7-8-11-17-23-24(21,22)20-16-12-14-18-13-9-10-15-19(18)20;/h9-10,12-16H,2-8,11,17H2,1H3;
InChIKeySUBXKQIEYDRGQS-UHFFFAOYSA-N
MW387.61 g/mol
LogP5.30
Rot. Bonds11

About CID 160937661

CID 160937661 (PubChem CID 160937661) has the molecular formula C20H28KO3S and a molecular weight of 387.61 g/mol.

Molecular Properties

Compound NameCID 160937661
PubChem CID160937661
Molecular FormulaC20H28KO3S
Molecular Weight387.61 g/mol
Exact Mass387.14
IUPAC Name—
SMILESCCCCCCCCCCOS(=O)(=O)c1cccc2ccccc12.[K]
InChIInChI=1S/C20H28O3S.K/c1-2-3-4-5-6-7-8-11-17-23-24(21,22)20-16-12-14-18-13-9-10-15-19(18)20;/h9-10,12-16H,2-8,11,17H2,1H3;
InChIKeySUBXKQIEYDRGQS-UHFFFAOYSA-N
XLogP5.30
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.61
LogP ≤ 55.30
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

tetracosyl naphthalene-1-sulfonate
CID 158617627
sodium;hydride;octyl naphthalene-1-sulfonate
CID 173042835
calcium;dodecyl naphthalene-1-sulfonate;hydride
CID 173445411
calcium;decyl naphthalene-1-sulfonate;hydride
CID 175405341
calcium;sodium;hydride;nonadecyl naphthalene-1-sulfonate
CID 174802695
CID 57352872
CID 57352872
sodium;butyl naphthalene-1-sulfonate;dodecane
CID 159299814
dioctyl naphthalene-1,2-disulfonate
CID 154410963
tridecyl 2-methylbenzenesulfonate
CID 173454644
hexyl 4-hydroxynaphthalene-1-sulfonate
CID 23325951
CID 173257865
CID 173257865
octadecyl 2,3-dimethylbenzenesulfonate
CID 57356383

Frequently Asked Questions

What is the IUPAC name of CID 160937661?
The IUPAC name of CID 160937661 (CID 160937661) is not available.
What is the SMILES notation for CID 160937661?
The canonical SMILES for CID 160937661 is CCCCCCCCCCOS(=O)(=O)c1cccc2ccccc12.[K].
What is the InChIKey of CID 160937661?
The InChIKey is SUBXKQIEYDRGQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O3S.K/c1-2-3-4-5-6-7-8-11-17-23-24(21,22)20-16-12-14-18-13-9-10-15-19(18)20;/h9-10,12-16H,2-8,11,17H2,1H3;.
What are the key properties of CID 160937661?
CID 160937661 has a molecular weight of 387.61 g/mol, XLogP of 5.30, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160937661 is sourced from PubChem (CID 160937661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).