(3,5-difluorophenyl)methyl hydrogen sulfite

C7H6F2O3S — CID 174745907

IUPAC(3,5-difluorophenyl)methyl hydrogen sulfite
SMILESO=S(O)OCc1cc(F)cc(F)c1
InChIInChI=1S/C7H6F2O3S/c8-6-1-5(2-7(9)3-6)4-12-13(10)11/h1-3H,4H2,(H,10,11)
InChIKeyFMWROZKHBPBXPB-UHFFFAOYSA-N
MW208.18 g/mol
LogP1.62
Rot. Bonds3

About (3,5-difluorophenyl)methyl hydrogen sulfite

(3,5-difluorophenyl)methyl hydrogen sulfite (PubChem CID 174745907) has the molecular formula C7H6F2O3S and a molecular weight of 208.18 g/mol. Its IUPAC name is (3,5-difluorophenyl)methyl hydrogen sulfite.

Molecular Properties

Compound Name(3,5-difluorophenyl)methyl hydrogen sulfite
PubChem CID174745907
Molecular FormulaC7H6F2O3S
Molecular Weight208.18 g/mol
Exact Mass208.00
IUPAC Name(3,5-difluorophenyl)methyl hydrogen sulfite
SMILESO=S(O)OCc1cc(F)cc(F)c1
InChIInChI=1S/C7H6F2O3S/c8-6-1-5(2-7(9)3-6)4-12-13(10)11/h1-3H,4H2,(H,10,11)
InChIKeyFMWROZKHBPBXPB-UHFFFAOYSA-N
XLogP1.62
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.18
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4-chloro-3-fluorophenyl)methyl hydrogen sulfite
CID 174745744
(2,4,5-trifluorophenyl)methyl hydrogen sulfite
CID 174745879
[4-(aminomethyl)-3-fluorophenyl]methyl hydrogen sulfite
CID 174576617
(5-chloro-2-fluorophenyl)methyl hydrogen sulfite
CID 174745761
(3,5-difluorophenyl)methyl 5-aminopyridine-2-carboxylate
CID 105407614
1-(ethenoxymethyl)-3,5-difluorobenzene
CID 176708559
2-[(3,5-difluorophenyl)methylsulfinyl]acetic acid
CID 105407392
5-[(3,5-difluorophenyl)methoxy]pyrimidine
CID 175928368
1-[(3,5-difluorophenyl)methyl]-3,5-difluorobenzene
CID 54036374
4-[(3,5-difluorophenyl)methoxy]benzoic acid
CID 112694437
(3,5-difluorophenyl)methyl N-(2-oxopropyl)carbamate
CID 154453225
1-[4-[(3,5-difluorophenyl)methoxy]phenyl]propan-2-one
CID 105403559

Frequently Asked Questions

What is the IUPAC name of (3,5-difluorophenyl)methyl hydrogen sulfite?
The IUPAC name of (3,5-difluorophenyl)methyl hydrogen sulfite (CID 174745907) is (3,5-difluorophenyl)methyl hydrogen sulfite.
What is the SMILES notation for (3,5-difluorophenyl)methyl hydrogen sulfite?
The canonical SMILES for (3,5-difluorophenyl)methyl hydrogen sulfite is O=S(O)OCc1cc(F)cc(F)c1.
What is the InChIKey of (3,5-difluorophenyl)methyl hydrogen sulfite?
The InChIKey is FMWROZKHBPBXPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F2O3S/c8-6-1-5(2-7(9)3-6)4-12-13(10)11/h1-3H,4H2,(H,10,11).
What are the key properties of (3,5-difluorophenyl)methyl hydrogen sulfite?
(3,5-difluorophenyl)methyl hydrogen sulfite has a molecular weight of 208.18 g/mol, XLogP of 1.62, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-difluorophenyl)methyl hydrogen sulfite is sourced from PubChem (CID 174745907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).