3-[4-(difluoromethylsulfonyl)phenyl]sulfanylbutan-2-ol

C11H14F2O3S2 — CID 113347581

IUPAC3-[4-(difluoromethylsulfonyl)phenyl]sulfanylbutan-2-ol
SMILESCC(O)C(C)Sc1ccc(S(=O)(=O)C(F)F)cc1
InChIInChI=1S/C11H14F2O3S2/c1-7(14)8(2)17-9-3-5-10(6-4-9)18(15,16)11(12)13/h3-8,11,14H,1-2H3
InChIKeyLMJINJQVXHCPMX-UHFFFAOYSA-N
MW296.36 g/mol
LogP2.54
Rot. Bonds5

About 3-[4-(difluoromethylsulfonyl)phenyl]sulfanylbutan-2-ol

3-[4-(difluoromethylsulfonyl)phenyl]sulfanylbutan-2-ol (PubChem CID 113347581) has the molecular formula C11H14F2O3S2 and a molecular weight of 296.36 g/mol. Its IUPAC name is 3-[4-(difluoromethylsulfonyl)phenyl]sulfanylbutan-2-ol.

Molecular Properties

Compound Name3-[4-(difluoromethylsulfonyl)phenyl]sulfanylbutan-2-ol
PubChem CID113347581
Molecular FormulaC11H14F2O3S2
Molecular Weight296.36 g/mol
Exact Mass296.04
IUPAC Name3-[4-(difluoromethylsulfonyl)phenyl]sulfanylbutan-2-ol
SMILESCC(O)C(C)Sc1ccc(S(=O)(=O)C(F)F)cc1
InChIInChI=1S/C11H14F2O3S2/c1-7(14)8(2)17-9-3-5-10(6-4-9)18(15,16)11(12)13/h3-8,11,14H,1-2H3
InChIKeyLMJINJQVXHCPMX-UHFFFAOYSA-N
XLogP2.54
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-methylphenyl)sulfanylbutan-2-ol
CID 14194463
1-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfonylpropan-2-ol
CID 10088396
1-[[4-(difluoromethylsulfonyl)phenyl]methylsulfonyl]propan-2-ol
CID 167908895
N-[4-(difluoromethylsulfonyl)phenyl]-4-methylsulfanylaniline
CID 133426455
1-(difluoromethylsulfonyl)-4-methylbenzene;fluoromethane
CID 143485097
1-[4-(difluoromethylsulfonyl)phenyl]sulfanyl-4-(methoxymethyl)benzene
CID 133428577
2-[4-(difluoromethylsulfonyl)phenyl]sulfanyl-N,N-dimethylethanamine
CID 133429859
4-(difluoromethylsulfonyl)-N-propan-2-ylaniline
CID 43455286
1-bromo-4-(difluoromethylsulfonyl)benzene
CID 19959949
4-(difluoromethylsulfonyl)aniline
CID 825467
4-propan-2-ylsulfanylbenzenesulfonyl fluoride
CID 82475958
1-[4-(difluoromethylsulfonyl)phenyl]sulfanyl-2-fluorobenzene
CID 133425004

Frequently Asked Questions

What is the IUPAC name of 3-[4-(difluoromethylsulfonyl)phenyl]sulfanylbutan-2-ol?
The IUPAC name of 3-[4-(difluoromethylsulfonyl)phenyl]sulfanylbutan-2-ol (CID 113347581) is 3-[4-(difluoromethylsulfonyl)phenyl]sulfanylbutan-2-ol.
What is the SMILES notation for 3-[4-(difluoromethylsulfonyl)phenyl]sulfanylbutan-2-ol?
The canonical SMILES for 3-[4-(difluoromethylsulfonyl)phenyl]sulfanylbutan-2-ol is CC(O)C(C)Sc1ccc(S(=O)(=O)C(F)F)cc1.
What is the InChIKey of 3-[4-(difluoromethylsulfonyl)phenyl]sulfanylbutan-2-ol?
The InChIKey is LMJINJQVXHCPMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F2O3S2/c1-7(14)8(2)17-9-3-5-10(6-4-9)18(15,16)11(12)13/h3-8,11,14H,1-2H3.
What are the key properties of 3-[4-(difluoromethylsulfonyl)phenyl]sulfanylbutan-2-ol?
3-[4-(difluoromethylsulfonyl)phenyl]sulfanylbutan-2-ol has a molecular weight of 296.36 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(difluoromethylsulfonyl)phenyl]sulfanylbutan-2-ol is sourced from PubChem (CID 113347581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).