sodium (3-chloro-5-fluorophenyl)-hydroxymethanesulfonate

C7H5ClFNaO4S — CID 103573975

IUPACsodium (3-chloro-5-fluorophenyl)-hydroxymethanesulfonate
SMILESO=S(=O)([O-])C(O)c1cc(F)cc(Cl)c1.[Na+]
InChIInChI=1S/C7H6ClFO4S.Na/c8-5-1-4(2-6(9)3-5)7(10)14(11,12)13;/h1-3,7,10H,(H,11,12,13);/q;+1/p-1
InChIKeyNZTPPJXLWRXQKT-UHFFFAOYSA-M
MW262.62 g/mol
LogP-1.98
Rot. Bonds2

About sodium (3-chloro-5-fluorophenyl)-hydroxymethanesulfonate

sodium (3-chloro-5-fluorophenyl)-hydroxymethanesulfonate (PubChem CID 103573975) has the molecular formula C7H5ClFNaO4S and a molecular weight of 262.62 g/mol. Its IUPAC name is sodium (3-chloro-5-fluorophenyl)-hydroxymethanesulfonate.

Molecular Properties

Compound Namesodium (3-chloro-5-fluorophenyl)-hydroxymethanesulfonate
PubChem CID103573975
Molecular FormulaC7H5ClFNaO4S
Molecular Weight262.62 g/mol
Exact Mass261.95
IUPAC Namesodium (3-chloro-5-fluorophenyl)-hydroxymethanesulfonate
SMILESO=S(=O)([O-])C(O)c1cc(F)cc(Cl)c1.[Na+]
InChIInChI=1S/C7H6ClFO4S.Na/c8-5-1-4(2-6(9)3-5)7(10)14(11,12)13;/h1-3,7,10H,(H,11,12,13);/q;+1/p-1
InChIKeyNZTPPJXLWRXQKT-UHFFFAOYSA-M
XLogP-1.98
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.62
LogP ≤ 5-1.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

sodium (3-fluoro-5-hydroxyphenyl)-hydroxymethanesulfonate
CID 103574504
1-(3-chloro-5-fluorophenyl)-4-ethylsulfonylbutan-1-ol
CID 114454083
sodium (2,4-difluorophenyl)-hydroxymethanesulfonate
CID 103574270
sodium (3-bromo-4-chlorophenyl)-hydroxymethanesulfonate
CID 103574060
(1R,2S)-1-amino-1-(3-chloro-5-fluorophenyl)propan-2-ol
CID 130683102
1-(3-chloro-5-fluorophenyl)-3-methylbutan-1-ol
CID 114454018
(1R,2S)-1-amino-1-(3-chloro-5-fluorophenyl)propan-2-ol;hydrochloride
CID 171262344
(R)-(3-chloro-5-fluorophenyl)-(3-fluorophenyl)methanol
CID 7146499
(S)-(3-chloro-5-fluorophenyl)-(3-chlorophenyl)methanol
CID 7153369
(1S,2R)-1-amino-1-(3-chloro-5-fluorophenyl)-3-methylpentan-2-ol
CID 171268040
1-chloro-3,5-difluorobenzene
CID 159732874
2-chloro-2-(3-chloro-5-fluorophenyl)-N,N-dimethylacetamide
CID 114454641

Frequently Asked Questions

What is the IUPAC name of sodium (3-chloro-5-fluorophenyl)-hydroxymethanesulfonate?
The IUPAC name of sodium (3-chloro-5-fluorophenyl)-hydroxymethanesulfonate (CID 103573975) is sodium (3-chloro-5-fluorophenyl)-hydroxymethanesulfonate.
What is the SMILES notation for sodium (3-chloro-5-fluorophenyl)-hydroxymethanesulfonate?
The canonical SMILES for sodium (3-chloro-5-fluorophenyl)-hydroxymethanesulfonate is O=S(=O)([O-])C(O)c1cc(F)cc(Cl)c1.[Na+].
What is the InChIKey of sodium (3-chloro-5-fluorophenyl)-hydroxymethanesulfonate?
The InChIKey is NZTPPJXLWRXQKT-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H6ClFO4S.Na/c8-5-1-4(2-6(9)3-5)7(10)14(11,12)13;/h1-3,7,10H,(H,11,12,13);/q;+1/p-1.
What are the key properties of sodium (3-chloro-5-fluorophenyl)-hydroxymethanesulfonate?
sodium (3-chloro-5-fluorophenyl)-hydroxymethanesulfonate has a molecular weight of 262.62 g/mol, XLogP of -1.98, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (3-chloro-5-fluorophenyl)-hydroxymethanesulfonate is sourced from PubChem (CID 103573975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).