1-(difluoromethoxy)-4-methylsulfinylbenzene;hydrate

C8H10F2O3S — CID 156822834

IUPAC1-(difluoromethoxy)-4-methylsulfinylbenzene;hydrate
SMILESCS(=O)c1ccc(OC(F)F)cc1.O
InChIInChI=1S/C8H8F2O2S.H2O/c1-13(11)7-4-2-6(3-5-7)12-8(9)10;/h2-5,8H,1H3;1H2
InChIKeyUDEHEELZKIVGSZ-UHFFFAOYSA-N
MW224.23 g/mol
LogP1.20
Rot. Bonds3

About 1-(difluoromethoxy)-4-methylsulfinylbenzene;hydrate

1-(difluoromethoxy)-4-methylsulfinylbenzene;hydrate (PubChem CID 156822834) has the molecular formula C8H10F2O3S and a molecular weight of 224.23 g/mol. Its IUPAC name is 1-(difluoromethoxy)-4-methylsulfinylbenzene;hydrate.

Molecular Properties

Compound Name1-(difluoromethoxy)-4-methylsulfinylbenzene;hydrate
PubChem CID156822834
Molecular FormulaC8H10F2O3S
Molecular Weight224.23 g/mol
Exact Mass224.03
IUPAC Name1-(difluoromethoxy)-4-methylsulfinylbenzene;hydrate
SMILESCS(=O)c1ccc(OC(F)F)cc1.O
InChIInChI=1S/C8H8F2O2S.H2O/c1-13(11)7-4-2-6(3-5-7)12-8(9)10;/h2-5,8H,1H3;1H2
InChIKeyUDEHEELZKIVGSZ-UHFFFAOYSA-N
XLogP1.20
TPSA57.80 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.23
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-(difluoromethoxy)-N-[(4-methylsulfinylphenyl)methyl]pyridin-2-amine
CID 84593683
1-methoxy-4-(113C)methylsulfinylbenzene
CID 58500277
ethane;1-fluoro-4-methylsulfinylbenzene
CID 144882301
4-(difluoromethoxy)aniline
CID 737363
difluoromethoxybenzene;ethane
CID 142246454
4-(difluoromethoxy)benzaldehyde
CID 2736986
N-[1-[4-(difluoromethoxy)phenyl]ethyl]-2-methylpropane-2-sulfinamide
CID 69247038
1-(difluoromethoxy)-4-ethylsulfonylbenzene
CID 71207645
1-(difluoromethoxy)-4-ethylbenzene;ethane
CID 170568946
4-(difluoromethoxy)benzenesulfonate
CID 150290603
ethane;1-[(2R)-2-methylbutoxy]-4-methylsulfinylbenzene
CID 143417724
[4-(difluoromethoxy)phenyl] N-methylcarbamate
CID 165349276

Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethoxy)-4-methylsulfinylbenzene;hydrate?
The IUPAC name of 1-(difluoromethoxy)-4-methylsulfinylbenzene;hydrate (CID 156822834) is 1-(difluoromethoxy)-4-methylsulfinylbenzene;hydrate.
What is the SMILES notation for 1-(difluoromethoxy)-4-methylsulfinylbenzene;hydrate?
The canonical SMILES for 1-(difluoromethoxy)-4-methylsulfinylbenzene;hydrate is CS(=O)c1ccc(OC(F)F)cc1.O.
What is the InChIKey of 1-(difluoromethoxy)-4-methylsulfinylbenzene;hydrate?
The InChIKey is UDEHEELZKIVGSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F2O2S.H2O/c1-13(11)7-4-2-6(3-5-7)12-8(9)10;/h2-5,8H,1H3;1H2.
What are the key properties of 1-(difluoromethoxy)-4-methylsulfinylbenzene;hydrate?
1-(difluoromethoxy)-4-methylsulfinylbenzene;hydrate has a molecular weight of 224.23 g/mol, XLogP of 1.20, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethoxy)-4-methylsulfinylbenzene;hydrate is sourced from PubChem (CID 156822834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).