CID 88758961

C24H42KO5S — CID 88758961

IUPAC—
SMILESCCCCCCCCCCCCCCCCCCOS(=O)(=O)c1cc(O)ccc1O.[K]
InChIInChI=1S/C24H42O5S.K/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-29-30(27,28)24-21-22(25)18-19-23(24)26;/h18-19,21,25-26H,2-17,20H2,1H3;
InChIKeyUSNRFGYPTDLRBI-UHFFFAOYSA-N
MW481.76 g/mol
LogP6.68
Rot. Bonds19

About CID 88758961

CID 88758961 (PubChem CID 88758961) has the molecular formula C24H42KO5S and a molecular weight of 481.76 g/mol.

Molecular Properties

Compound NameCID 88758961
PubChem CID88758961
Molecular FormulaC24H42KO5S
Molecular Weight481.76 g/mol
Exact Mass481.24
IUPAC Name—
SMILESCCCCCCCCCCCCCCCCCCOS(=O)(=O)c1cc(O)ccc1O.[K]
InChIInChI=1S/C24H42O5S.K/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-29-30(27,28)24-21-22(25)18-19-23(24)26;/h18-19,21,25-26H,2-17,20H2,1H3;
InChIKeyUSNRFGYPTDLRBI-UHFFFAOYSA-N
XLogP6.68
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.76
LogP ≤ 56.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-butoxysulfonyl-4-hydroxybenzenesulfonic acid
CID 91205628
hexyl 4-hydroxynaphthalene-1-sulfonate
CID 23325951
pentadecyl 2,5-diiodobenzenesulfonate
CID 87077198
dioctyl 4-hydroxy-5-methylbenzene-1,3-disulfonate
CID 174493126
propan-2-yl 2,5-dihydroxybenzenesulfonate
CID 139034807
tridecyl 2-methylbenzenesulfonate
CID 173454644
CID 160937661
CID 160937661
sodium;5-butoxysulfonyl-2-hydroxybenzenesulfonic acid;hydride
CID 173257947
octadecyl 2,3-dimethylbenzenesulfonate
CID 57356383
CID 173257865
CID 173257865
tetracosyl naphthalene-1-sulfonate
CID 158617627
CID 157196428
CID 157196428

Frequently Asked Questions

What is the IUPAC name of CID 88758961?
The IUPAC name of CID 88758961 (CID 88758961) is not available.
What is the SMILES notation for CID 88758961?
The canonical SMILES for CID 88758961 is CCCCCCCCCCCCCCCCCCOS(=O)(=O)c1cc(O)ccc1O.[K].
What is the InChIKey of CID 88758961?
The InChIKey is USNRFGYPTDLRBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42O5S.K/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-29-30(27,28)24-21-22(25)18-19-23(24)26;/h18-19,21,25-26H,2-17,20H2,1H3;.
What are the key properties of CID 88758961?
CID 88758961 has a molecular weight of 481.76 g/mol, XLogP of 6.68, 19 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88758961 is sourced from PubChem (CID 88758961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).