3-fluoro-4-methoxybenzenesulfonic acid;hydrochloride

C7H8ClFO4S — CID 174836017

IUPAC3-fluoro-4-methoxybenzenesulfonic acid;hydrochloride
SMILESCOc1ccc(S(=O)(=O)O)cc1F.Cl
InChIInChI=1S/C7H7FO4S.ClH/c1-12-7-3-2-5(4-6(7)8)13(9,10)11;/h2-4H,1H3,(H,9,10,11);1H
InChIKeyHOVMRFZZYVEEOB-UHFFFAOYSA-N
MW242.66 g/mol
LogP1.50
Rot. Bonds2

About 3-fluoro-4-methoxybenzenesulfonic acid;hydrochloride

3-fluoro-4-methoxybenzenesulfonic acid;hydrochloride (PubChem CID 174836017) has the molecular formula C7H8ClFO4S and a molecular weight of 242.66 g/mol. Its IUPAC name is 3-fluoro-4-methoxybenzenesulfonic acid;hydrochloride.

Molecular Properties

Compound Name3-fluoro-4-methoxybenzenesulfonic acid;hydrochloride
PubChem CID174836017
Molecular FormulaC7H8ClFO4S
Molecular Weight242.66 g/mol
Exact Mass241.98
IUPAC Name3-fluoro-4-methoxybenzenesulfonic acid;hydrochloride
SMILESCOc1ccc(S(=O)(=O)O)cc1F.Cl
InChIInChI=1S/C7H7FO4S.ClH/c1-12-7-3-2-5(4-6(7)8)13(9,10)11;/h2-4H,1H3,(H,9,10,11);1H
InChIKeyHOVMRFZZYVEEOB-UHFFFAOYSA-N
XLogP1.50
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.66
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-4-propan-2-yloxybenzenesulfonic acid
CID 82475780
3-bromo-4-methoxybenzenesulfonic acid;hydrochloride
CID 174435857
calcium;3,4-dimethoxybenzenesulfonic acid;hydride
CID 174743928
4-methoxybenzene-1,3-disulfonic acid
CID 54483925
3-amino-4-methoxybenzenesulfonic acid;molecular nitrogen
CID 175429232
4-(2-chloroethylsulfonyl)-2-fluoro-1-methoxybenzene
CID 82049547
1-(3-fluoro-4-methoxyphenyl)sulfonyl-4-methylsulfonylpiperazine
CID 110818979
2-(3-fluoro-4-methoxyphenyl)sulfonyloxyacetic acid
CID 82049845
2-methoxy-5-sulfobenzenediazonium
CID 134929744
5-fluoro-2-methoxybenzenesulfonic acid;hydrochloride
CID 174820317
calcium;hydride;4-hydroxy-3-methoxybenzenesulfonic acid
CID 174743804
1-chloro-2,3,5,6-tetrafluoro-4-(3-fluoro-4-methoxyphenyl)sulfonylbenzene
CID 54521867

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-methoxybenzenesulfonic acid;hydrochloride?
The IUPAC name of 3-fluoro-4-methoxybenzenesulfonic acid;hydrochloride (CID 174836017) is 3-fluoro-4-methoxybenzenesulfonic acid;hydrochloride.
What is the SMILES notation for 3-fluoro-4-methoxybenzenesulfonic acid;hydrochloride?
The canonical SMILES for 3-fluoro-4-methoxybenzenesulfonic acid;hydrochloride is COc1ccc(S(=O)(=O)O)cc1F.Cl.
What is the InChIKey of 3-fluoro-4-methoxybenzenesulfonic acid;hydrochloride?
The InChIKey is HOVMRFZZYVEEOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7FO4S.ClH/c1-12-7-3-2-5(4-6(7)8)13(9,10)11;/h2-4H,1H3,(H,9,10,11);1H.
What are the key properties of 3-fluoro-4-methoxybenzenesulfonic acid;hydrochloride?
3-fluoro-4-methoxybenzenesulfonic acid;hydrochloride has a molecular weight of 242.66 g/mol, XLogP of 1.50, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-methoxybenzenesulfonic acid;hydrochloride is sourced from PubChem (CID 174836017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).