sodium;2-(4-chloro-2-fluorophenyl)ethanesulfonic acid;hydride

C8H9ClFNaO3S — CID 173143552

IUPACsodium;2-(4-chloro-2-fluorophenyl)ethanesulfonic acid;hydride
SMILESO=S(=O)(O)CCc1ccc(Cl)cc1F.[H-].[Na+]
InChIInChI=1S/C8H8ClFO3S.Na.H/c9-7-2-1-6(8(10)5-7)3-4-14(11,12)13;;/h1-2,5H,3-4H2,(H,11,12,13);;/q;+1;-1
InChIKeyOJNRNBSCKZXUFI-UHFFFAOYSA-N
MW262.66 g/mol
LogP-0.97
Rot. Bonds3

About sodium;2-(4-chloro-2-fluorophenyl)ethanesulfonic acid;hydride

sodium;2-(4-chloro-2-fluorophenyl)ethanesulfonic acid;hydride (PubChem CID 173143552) has the molecular formula C8H9ClFNaO3S and a molecular weight of 262.66 g/mol. Its IUPAC name is sodium;2-(4-chloro-2-fluorophenyl)ethanesulfonic acid;hydride.

Molecular Properties

Compound Namesodium;2-(4-chloro-2-fluorophenyl)ethanesulfonic acid;hydride
PubChem CID173143552
Molecular FormulaC8H9ClFNaO3S
Molecular Weight262.66 g/mol
Exact Mass261.98
IUPAC Namesodium;2-(4-chloro-2-fluorophenyl)ethanesulfonic acid;hydride
SMILESO=S(=O)(O)CCc1ccc(Cl)cc1F.[H-].[Na+]
InChIInChI=1S/C8H8ClFO3S.Na.H/c9-7-2-1-6(8(10)5-7)3-4-14(11,12)13;;/h1-2,5H,3-4H2,(H,11,12,13);;/q;+1;-1
InChIKeyOJNRNBSCKZXUFI-UHFFFAOYSA-N
XLogP-0.97
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.66
LogP ≤ 5-0.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(4-chloro-2-fluorophenyl)propan-1-ol
CID 53425229
2-(4-chloro-2-fluorophenyl)acetic acid
CID 2757563
2-(5-chloro-2-fluorophenyl)ethanesulfonyl chloride
CID 82482802
2-[(4-chloro-2-fluorophenyl)methylsulfonyl]acetic acid
CID 114849296
methyl 3-(4-chloro-2-fluorophenyl)propanoate
CID 91755213
5-chloro-2-[2-(4-chloro-2-fluorophenyl)ethyl]benzaldehyde
CID 89436970
O-[2-(4-chloro-2-fluorophenyl)ethyl]hydroxylamine
CID 117281685
2-(2-bromo-5-fluorophenyl)ethanesulfonic acid
CID 86621556
5-[(4-chloro-2-fluorophenyl)methylsulfonyl]pentanoic acid
CID 117098093
4-(4-chloro-2-fluorophenyl)-1-cyclopropylbutan-1-one
CID 114859961
2-(4-chloro-2-fluorophenyl)-1-(4-chlorophenyl)ethanone
CID 114853604
2-(4-chloro-2-fluorophenyl)acetohydrazide
CID 162677805

Frequently Asked Questions

What is the IUPAC name of sodium;2-(4-chloro-2-fluorophenyl)ethanesulfonic acid;hydride?
The IUPAC name of sodium;2-(4-chloro-2-fluorophenyl)ethanesulfonic acid;hydride (CID 173143552) is sodium;2-(4-chloro-2-fluorophenyl)ethanesulfonic acid;hydride.
What is the SMILES notation for sodium;2-(4-chloro-2-fluorophenyl)ethanesulfonic acid;hydride?
The canonical SMILES for sodium;2-(4-chloro-2-fluorophenyl)ethanesulfonic acid;hydride is O=S(=O)(O)CCc1ccc(Cl)cc1F.[H-].[Na+].
What is the InChIKey of sodium;2-(4-chloro-2-fluorophenyl)ethanesulfonic acid;hydride?
The InChIKey is OJNRNBSCKZXUFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClFO3S.Na.H/c9-7-2-1-6(8(10)5-7)3-4-14(11,12)13;;/h1-2,5H,3-4H2,(H,11,12,13);;/q;+1;-1.
What are the key properties of sodium;2-(4-chloro-2-fluorophenyl)ethanesulfonic acid;hydride?
sodium;2-(4-chloro-2-fluorophenyl)ethanesulfonic acid;hydride has a molecular weight of 262.66 g/mol, XLogP of -0.97, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-(4-chloro-2-fluorophenyl)ethanesulfonic acid;hydride is sourced from PubChem (CID 173143552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).