(3-chloro-4-fluorophenyl)methanesulfinic acid

C7H6ClFO2S — CID 165449429

IUPAC(3-chloro-4-fluorophenyl)methanesulfinic acid
SMILESO=S(O)Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C7H6ClFO2S/c8-6-3-5(4-12(10)11)1-2-7(6)9/h1-3H,4H2,(H,10,11)
InChIKeyDZTIXEOBANBVPH-UHFFFAOYSA-N
MW208.64 g/mol
LogP2.20
Rot. Bonds2

About (3-chloro-4-fluorophenyl)methanesulfinic acid

(3-chloro-4-fluorophenyl)methanesulfinic acid (PubChem CID 165449429) has the molecular formula C7H6ClFO2S and a molecular weight of 208.64 g/mol. Its IUPAC name is (3-chloro-4-fluorophenyl)methanesulfinic acid.

Molecular Properties

Compound Name(3-chloro-4-fluorophenyl)methanesulfinic acid
PubChem CID165449429
Molecular FormulaC7H6ClFO2S
Molecular Weight208.64 g/mol
Exact Mass207.98
IUPAC Name(3-chloro-4-fluorophenyl)methanesulfinic acid
SMILESO=S(O)Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C7H6ClFO2S/c8-6-3-5(4-12(10)11)1-2-7(6)9/h1-3H,4H2,(H,10,11)
InChIKeyDZTIXEOBANBVPH-UHFFFAOYSA-N
XLogP2.20
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.64
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3-chloro-4-fluorophenyl)methanesulfinate
CID 175536227
(4-fluoro-3-formylphenyl)methanesulfinic acid
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(4-borono-3-fluorophenyl)methanesulfinic acid
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3-[(3-chloro-4-fluorophenyl)methylsulfinylmethyl]azetidine
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CID 82671537
2-(3-chloro-4-fluorophenyl)-1-phenylethanone
CID 67471302
4-bromo-2-[(3-chloro-4-fluorophenyl)methylsulfinyl]benzoic acid
CID 103040691
1-bromo-3-(3-chloro-4-fluorophenyl)propan-2-one
CID 131189515
4-(3-chloro-4-fluorophenyl)-2-methylbutan-2-ol
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Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-fluorophenyl)methanesulfinic acid?
The IUPAC name of (3-chloro-4-fluorophenyl)methanesulfinic acid (CID 165449429) is (3-chloro-4-fluorophenyl)methanesulfinic acid.
What is the SMILES notation for (3-chloro-4-fluorophenyl)methanesulfinic acid?
The canonical SMILES for (3-chloro-4-fluorophenyl)methanesulfinic acid is O=S(O)Cc1ccc(F)c(Cl)c1.
What is the InChIKey of (3-chloro-4-fluorophenyl)methanesulfinic acid?
The InChIKey is DZTIXEOBANBVPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClFO2S/c8-6-3-5(4-12(10)11)1-2-7(6)9/h1-3H,4H2,(H,10,11).
What are the key properties of (3-chloro-4-fluorophenyl)methanesulfinic acid?
(3-chloro-4-fluorophenyl)methanesulfinic acid has a molecular weight of 208.64 g/mol, XLogP of 2.20, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-fluorophenyl)methanesulfinic acid is sourced from PubChem (CID 165449429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).