CID 131886742

C2HClF4NaO2S — CID 131886742

IUPAC—
SMILESO=S(O)C(F)(F)C(F)(F)Cl.[Na]
InChIInChI=1S/C2HClF4O2S.Na/c3-1(4,5)2(6,7)10(8)9;/h(H,8,9);
InChIKeyKBUJZOQDTXBCGF-UHFFFAOYSA-N
MW223.53 g/mol
LogP1.25
Rot. Bonds2

About CID 131886742

CID 131886742 (PubChem CID 131886742) has the molecular formula C2HClF4NaO2S and a molecular weight of 223.53 g/mol.

Molecular Properties

Compound NameCID 131886742
PubChem CID131886742
Molecular FormulaC2HClF4NaO2S
Molecular Weight223.53 g/mol
Exact Mass222.92
IUPAC Name—
SMILESO=S(O)C(F)(F)C(F)(F)Cl.[Na]
InChIInChI=1S/C2HClF4O2S.Na/c3-1(4,5)2(6,7)10(8)9;/h(H,8,9);
InChIKeyKBUJZOQDTXBCGF-UHFFFAOYSA-N
XLogP1.25
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.53
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

CID 170845218
CID 170845218
1,1,2,2,3,3,3-heptafluoropropane-1-sulfinic acid
CID 22186452
1,1,2,2,3,3-hexafluoro-3-sulfanylpropane-1-sulfinic acid
CID 162554930
sodium 1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptane-1-sulfinic acid
CID 20977184
1,1,2,2,3-pentafluoro-3-methylbutane-1-sulfinic acid
CID 87602942
2,2-dichloro-1,1-difluoroethanesulfinic acid
CID 19782021
1,1,1,2,3,3,3-heptafluoropropane-2-sulfinic acid
CID 12522022
3-chloro-3,3-difluoropropane-1-sulfinic acid
CID 165450263
1,2-dichloro-1,1,2,2-tetrafluoroethane
CID 6429
1,1,1,3,3,3-hexafluoro-2-methylpropane-2-sulfinic acid
CID 166882534
1,1,2,2-tetrafluoro-8-hydroxyoctane-1-sulfinic acid
CID 58037034
1-bromo-1,1,3-trichloro-2,2,3,3-tetrafluoropropane
CID 15921925

Frequently Asked Questions

What is the IUPAC name of CID 131886742?
The IUPAC name of CID 131886742 (CID 131886742) is not available.
What is the SMILES notation for CID 131886742?
The canonical SMILES for CID 131886742 is O=S(O)C(F)(F)C(F)(F)Cl.[Na].
What is the InChIKey of CID 131886742?
The InChIKey is KBUJZOQDTXBCGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C2HClF4O2S.Na/c3-1(4,5)2(6,7)10(8)9;/h(H,8,9);.
What are the key properties of CID 131886742?
CID 131886742 has a molecular weight of 223.53 g/mol, XLogP of 1.25, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 131886742 is sourced from PubChem (CID 131886742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).