4-bromo-2-chloro-6-[[3-methylsulfonyl-5-(pentafluoro-λ6-sulfanyl)phenyl]methylsulfonyl]phenol

C14H11BrClF5O5S3 — CID 167610915

IUPAC4-bromo-2-chloro-6-[[3-methylsulfonyl-5-(pentafluoro-λ6-sulfanyl)phenyl]methylsulfonyl]phenol
SMILESCS(=O)(=O)c1cc(CS(=O)(=O)c2cc(Br)cc(Cl)c2O)cc(S(F)(F)(F)(F)F)c1
InChIInChI=1S/C14H11BrClF5O5S3/c1-27(23,24)10-2-8(3-11(6-10)29(17,18,19,20)21)7-28(25,26)13-5-9(15)4-12(16)14(13)22/h2-6,22H,7H2,1H3
InChIKeyLANURIGNJHBKCO-UHFFFAOYSA-N
MW565.79 g/mol
LogP5.84
Rot. Bonds5

About 4-bromo-2-chloro-6-[[3-methylsulfonyl-5-(pentafluoro-λ6-sulfanyl)phenyl]methylsulfonyl]phenol

4-bromo-2-chloro-6-[[3-methylsulfonyl-5-(pentafluoro-λ6-sulfanyl)phenyl]methylsulfonyl]phenol (PubChem CID 167610915) has the molecular formula C14H11BrClF5O5S3 and a molecular weight of 565.79 g/mol. Its IUPAC name is 4-bromo-2-chloro-6-[[3-methylsulfonyl-5-(pentafluoro-λ6-sulfanyl)phenyl]methylsulfonyl]phenol.

Molecular Properties

Compound Name4-bromo-2-chloro-6-[[3-methylsulfonyl-5-(pentafluoro-λ6-sulfanyl)phenyl]methylsulfonyl]phenol
PubChem CID167610915
Molecular FormulaC14H11BrClF5O5S3
Molecular Weight565.79 g/mol
Exact Mass563.86
IUPAC Name4-bromo-2-chloro-6-[[3-methylsulfonyl-5-(pentafluoro-λ6-sulfanyl)phenyl]methylsulfonyl]phenol
SMILESCS(=O)(=O)c1cc(CS(=O)(=O)c2cc(Br)cc(Cl)c2O)cc(S(F)(F)(F)(F)F)c1
InChIInChI=1S/C14H11BrClF5O5S3/c1-27(23,24)10-2-8(3-11(6-10)29(17,18,19,20)21)7-28(25,26)13-5-9(15)4-12(16)14(13)22/h2-6,22H,7H2,1H3
InChIKeyLANURIGNJHBKCO-UHFFFAOYSA-N
XLogP5.84
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.79
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-bromo-2-[(3-chloro-5-methylsulfonylphenyl)methylsulfonyl]-6-(trifluoromethoxy)phenol
CID 167547681
5-[(5-bromo-3-chloro-2-hydroxyphenyl)sulfonylmethyl]-3-cyclopropyl-2-fluoro-N-methylbenzamide
CID 167577592
2,4-dichloro-6-[(3-chloro-5-methylphenyl)methylsulfonyl]phenol
CID 159246724
5-bromo-3-chloro-2-hydroxy-N-[3-methylsulfonyl-5-(trifluoromethoxy)phenyl]benzenesulfonamide
CID 155598101
1-bromo-3-ethyl-5-methylsulfonylbenzene
CID 171366283
2-bromo-1,3-dichloro-5-methylsulfonylbenzene
CID 53416560
2-(bromomethyl)-1,3-dichloro-5-methylsulfonylbenzene
CID 53403733
2,4-dichloro-6-[(2-fluoro-5-methylphenyl)methylsulfonyl]phenol
CID 159479800
3-[(4-bromo-2-chlorophenyl)sulfonylmethyl]benzenesulfonamide
CID 58378860
3-bromo-5-[3-bromo-5-(pentafluoro-λ6-sulfanyl)phenyl]sulfonylbenzoic acid
CID 153207854
4-bromo-2-chloro-1-methylsulfonylbenzene
CID 23093061
3-[(6-bromoquinolin-8-yl)sulfonylmethyl]-2-hydroxy-5-(pentafluoro-λ6-sulfanyl)benzoic acid
CID 167572189

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-chloro-6-[[3-methylsulfonyl-5-(pentafluoro-λ6-sulfanyl)phenyl]methylsulfonyl]phenol?
The IUPAC name of 4-bromo-2-chloro-6-[[3-methylsulfonyl-5-(pentafluoro-λ6-sulfanyl)phenyl]methylsulfonyl]phenol (CID 167610915) is 4-bromo-2-chloro-6-[[3-methylsulfonyl-5-(pentafluoro-λ6-sulfanyl)phenyl]methylsulfonyl]phenol.
What is the SMILES notation for 4-bromo-2-chloro-6-[[3-methylsulfonyl-5-(pentafluoro-λ6-sulfanyl)phenyl]methylsulfonyl]phenol?
The canonical SMILES for 4-bromo-2-chloro-6-[[3-methylsulfonyl-5-(pentafluoro-λ6-sulfanyl)phenyl]methylsulfonyl]phenol is CS(=O)(=O)c1cc(CS(=O)(=O)c2cc(Br)cc(Cl)c2O)cc(S(F)(F)(F)(F)F)c1.
What is the InChIKey of 4-bromo-2-chloro-6-[[3-methylsulfonyl-5-(pentafluoro-λ6-sulfanyl)phenyl]methylsulfonyl]phenol?
The InChIKey is LANURIGNJHBKCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrClF5O5S3/c1-27(23,24)10-2-8(3-11(6-10)29(17,18,19,20)21)7-28(25,26)13-5-9(15)4-12(16)14(13)22/h2-6,22H,7H2,1H3.
What are the key properties of 4-bromo-2-chloro-6-[[3-methylsulfonyl-5-(pentafluoro-λ6-sulfanyl)phenyl]methylsulfonyl]phenol?
4-bromo-2-chloro-6-[[3-methylsulfonyl-5-(pentafluoro-λ6-sulfanyl)phenyl]methylsulfonyl]phenol has a molecular weight of 565.79 g/mol, XLogP of 5.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-chloro-6-[[3-methylsulfonyl-5-(pentafluoro-λ6-sulfanyl)phenyl]methylsulfonyl]phenol is sourced from PubChem (CID 167610915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).