CID 170845218

C8HF17NaO2S — CID 170845218

IUPAC—
SMILESO=S(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[Na]
InChIInChI=1S/C8HF17O2S.Na/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)28(26)27;/h(H,26,27);
InChIKeyWSOYKSAMEZZAOJ-UHFFFAOYSA-N
MW507.12 g/mol
LogP4.79
Rot. Bonds7

About CID 170845218

CID 170845218 (PubChem CID 170845218) has the molecular formula C8HF17NaO2S and a molecular weight of 507.12 g/mol.

Molecular Properties

Compound NameCID 170845218
PubChem CID170845218
Molecular FormulaC8HF17NaO2S
Molecular Weight507.12 g/mol
Exact Mass506.93
IUPAC Name—
SMILESO=S(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[Na]
InChIInChI=1S/C8HF17O2S.Na/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)28(26)27;/h(H,26,27);
InChIKeyWSOYKSAMEZZAOJ-UHFFFAOYSA-N
XLogP4.79
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.12
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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1,1,2,2,3-pentafluoro-3-methylbutane-1-sulfinic acid
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zinc bis(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfinate)
CID 135315333
CID 131886742
CID 131886742
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-hexadecafluoroheptane;1,1,1,2,2,3,3,4,4,5,5,6,6,6-tetradecafluorohexane
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1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,21-tetratetracontafluorohenicosane
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1,1,1,2,3,3,3-heptafluoropropane-2-sulfinic acid
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1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-octadecafluorooctane;hydrochloride
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CID 89288958
N-ethyl-N,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-octadecafluorooctane-1-sulfinamide
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Frequently Asked Questions

What is the IUPAC name of CID 170845218?
The IUPAC name of CID 170845218 (CID 170845218) is not available.
What is the SMILES notation for CID 170845218?
The canonical SMILES for CID 170845218 is O=S(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[Na].
What is the InChIKey of CID 170845218?
The InChIKey is WSOYKSAMEZZAOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8HF17O2S.Na/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)28(26)27;/h(H,26,27);.
What are the key properties of CID 170845218?
CID 170845218 has a molecular weight of 507.12 g/mol, XLogP of 4.79, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170845218 is sourced from PubChem (CID 170845218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).