(3-chloro-4-fluorophenyl)methanesulfinate

C7H5ClFO2S- — CID 175536227

IUPAC(3-chloro-4-fluorophenyl)methanesulfinate
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)/p-1
InChIKeyDZTIXEOBANBVPH-UHFFFAOYSA-M
MW207.63 g/mol
LogP1.86
Rot. Bonds2

About (3-chloro-4-fluorophenyl)methanesulfinate

(3-chloro-4-fluorophenyl)methanesulfinate (PubChem CID 175536227) has the molecular formula C7H5ClFO2S- and a molecular weight of 207.63 g/mol. Its IUPAC name is (3-chloro-4-fluorophenyl)methanesulfinate.

Molecular Properties

Compound Name(3-chloro-4-fluorophenyl)methanesulfinate
PubChem CID175536227
Molecular FormulaC7H5ClFO2S-
Molecular Weight207.63 g/mol
Exact Mass206.97
IUPAC Name(3-chloro-4-fluorophenyl)methanesulfinate
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)/p-1
InChIKeyDZTIXEOBANBVPH-UHFFFAOYSA-M
XLogP1.86
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.63
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3-chloro-4-fluorophenyl)methanesulfinic acid
CID 165449429
(3-chloro-4-methylphenyl)methanesulfinate
CID 23171950
[4-(bromomethyl)-3-chlorophenyl]methanesulfinate
CID 174800176
2-chloro-1-fluoro-4-(fluoromethyl)benzene
CID 84651474
3-[(3-chloro-4-fluorophenyl)methylsulfinylmethyl]azetidine
CID 103042423
2-[4-[(3-chloro-4-fluorophenyl)methylsulfinyl]phenyl]acetic acid
CID 103040683
2-chloro-1-fluoro-4-(nitromethyl)benzene
CID 87467608
(3,4,5-trifluorophenyl)methanesulfinate
CID 69481341
2-(3-chloro-4-fluorophenyl)ethanethioamide
CID 82671537
2-chloro-1-fluoro-4-(methylsulfonylmethyl)benzene
CID 2761444
4-bromo-2-[(3-chloro-4-fluorophenyl)methylsulfinyl]benzoic acid
CID 103040691
2-(3-chloro-4-fluorophenyl)-1-(2,6-difluoro-3-methylphenyl)ethanone
CID 103042811

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-fluorophenyl)methanesulfinate?
The IUPAC name of (3-chloro-4-fluorophenyl)methanesulfinate (CID 175536227) is (3-chloro-4-fluorophenyl)methanesulfinate.
What is the SMILES notation for (3-chloro-4-fluorophenyl)methanesulfinate?
The canonical SMILES for (3-chloro-4-fluorophenyl)methanesulfinate is O=S([O-])Cc1ccc(F)c(Cl)c1.
What is the InChIKey of (3-chloro-4-fluorophenyl)methanesulfinate?
The InChIKey is DZTIXEOBANBVPH-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of (3-chloro-4-fluorophenyl)methanesulfinate?
(3-chloro-4-fluorophenyl)methanesulfinate has a molecular weight of 207.63 g/mol, XLogP of 1.86, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-fluorophenyl)methanesulfinate is sourced from PubChem (CID 175536227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).