CID 86669082

C10H12F2NaO5S — CID 86669082

IUPAC—
SMILESO=S(=O)(O)C(F)(F)COCC(O)c1ccccc1.[Na]
InChIInChI=1S/C10H12F2O5S.Na/c11-10(12,18(14,15)16)7-17-6-9(13)8-4-2-1-3-5-8;/h1-5,9,13H,6-7H2,(H,14,15,16);
InChIKeyRLMJJZUVLIXBCT-UHFFFAOYSA-N
MW305.25 g/mol
LogP0.84
Rot. Bonds6

About CID 86669082

CID 86669082 (PubChem CID 86669082) has the molecular formula C10H12F2NaO5S and a molecular weight of 305.25 g/mol.

Molecular Properties

Compound NameCID 86669082
PubChem CID86669082
Molecular FormulaC10H12F2NaO5S
Molecular Weight305.25 g/mol
Exact Mass305.03
IUPAC Name—
SMILESO=S(=O)(O)C(F)(F)COCC(O)c1ccccc1.[Na]
InChIInChI=1S/C10H12F2O5S.Na/c11-10(12,18(14,15)16)7-17-6-9(13)8-4-2-1-3-5-8;/h1-5,9,13H,6-7H2,(H,14,15,16);
InChIKeyRLMJJZUVLIXBCT-UHFFFAOYSA-N
XLogP0.84
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.25
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(1S)-1-phenyl-2-(2,2,2-trifluoroethoxy)ethanol
CID 162372103
1,1-difluoro-2-phenoxyethanesulfonic acid
CID 129070528
methyl 1,1-difluoro-2-[2-hydroxy-2-(4-methoxyphenyl)ethoxy]ethanesulfonate
CID 162084924
1,1,1-trifluoro-N-(2-hydroxy-2-phenylethyl)methanesulfonamide
CID 43502422
1,1-difluoro-2-(2-oxo-3-phenylpropanoyl)oxyethanesulfonic acid
CID 159099558
1,1-difluoro-2-(2-fluoro-3,3-dimethyl-2,4,4-triphenylbutanoyl)oxyethanesulfonic acid
CID 140543467
1-(4-sulfanylphenyl)-2-(2,2,2-trifluoroethoxy)ethanol
CID 123889805
1,1-difluoro-2-(2-phenylacetyl)oxyethanesulfonic acid
CID 59318562
1,1-difluoro-2-(2-oxo-2-phenylacetyl)oxyethanesulfonic acid
CID 159099553
[2-phenyl-3-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate
CID 166468774
2-[(2-fluorophenyl)methoxy]-1-phenylethanol
CID 63937773
(1R)-3,3,3-trifluoro-1-phenylpropan-1-ol
CID 92981235

Frequently Asked Questions

What is the IUPAC name of CID 86669082?
The IUPAC name of CID 86669082 (CID 86669082) is not available.
What is the SMILES notation for CID 86669082?
The canonical SMILES for CID 86669082 is O=S(=O)(O)C(F)(F)COCC(O)c1ccccc1.[Na].
What is the InChIKey of CID 86669082?
The InChIKey is RLMJJZUVLIXBCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F2O5S.Na/c11-10(12,18(14,15)16)7-17-6-9(13)8-4-2-1-3-5-8;/h1-5,9,13H,6-7H2,(H,14,15,16);.
What are the key properties of CID 86669082?
CID 86669082 has a molecular weight of 305.25 g/mol, XLogP of 0.84, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 86669082 is sourced from PubChem (CID 86669082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).