[4-[(4-methylsulfonylphenyl)sulfanylmethyl]phenyl]boronic acid

C14H15BO4S2 — CID 63238319

IUPAC[4-[(4-methylsulfonylphenyl)sulfanylmethyl]phenyl]boronic acid
SMILESCS(=O)(=O)c1ccc(SCc2ccc(B(O)O)cc2)cc1
InChIInChI=1S/C14H15BO4S2/c1-21(18,19)14-8-6-13(7-9-14)20-10-11-2-4-12(5-3-11)15(16)17/h2-9,16-17H,10H2,1H3
InChIKeyFAKQSDVXNFMQGR-UHFFFAOYSA-N
MW322.22 g/mol
LogP1.06
Rot. Bonds5

About [4-[(4-methylsulfonylphenyl)sulfanylmethyl]phenyl]boronic acid

[4-[(4-methylsulfonylphenyl)sulfanylmethyl]phenyl]boronic acid (PubChem CID 63238319) has the molecular formula C14H15BO4S2 and a molecular weight of 322.22 g/mol. Its IUPAC name is [4-[(4-methylsulfonylphenyl)sulfanylmethyl]phenyl]boronic acid.

Molecular Properties

Compound Name[4-[(4-methylsulfonylphenyl)sulfanylmethyl]phenyl]boronic acid
PubChem CID63238319
Molecular FormulaC14H15BO4S2
Molecular Weight322.22 g/mol
Exact Mass322.05
IUPAC Name[4-[(4-methylsulfonylphenyl)sulfanylmethyl]phenyl]boronic acid
SMILESCS(=O)(=O)c1ccc(SCc2ccc(B(O)O)cc2)cc1
InChIInChI=1S/C14H15BO4S2/c1-21(18,19)14-8-6-13(7-9-14)20-10-11-2-4-12(5-3-11)15(16)17/h2-9,16-17H,10H2,1H3
InChIKeyFAKQSDVXNFMQGR-UHFFFAOYSA-N
XLogP1.06
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.22
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-methylsulfonylphenyl)sulfanylphenyl]methanol
CID 63836085
1-ethyl-4-methylsulfonylbenzene
CID 143759723
(2R)-1-(4-methylsulfonylphenyl)sulfanylpropan-2-ol
CID 106933378
5-[(4-methylsulfonylphenyl)sulfanylmethyl]thiophene-2-carbohydrazide
CID 63590993
2-bromo-4-fluoro-1-[(4-methylsulfonylphenyl)sulfanylmethyl]benzene
CID 62403293
[4-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]phenyl]boronic acid
CID 141447881
[4-(4-methylsulfonylphenyl)sulfanylphenyl]methanamine
CID 63237915
2-bromo-5-[(4-methylsulfonylphenyl)sulfanylmethyl]thiophene
CID 55139237
2-[(4-methylsulfonylphenyl)sulfanylmethyl]benzenecarboximidamide
CID 63238309
2-[2-(4-methylsulfonylphenyl)sulfanylethoxy]ethanol
CID 63237785
2,2-dimethyl-3-(4-methylsulfonylphenyl)sulfanylpropanoic acid
CID 79629843
[4-(2-methoxyethylsulfonyl)phenyl]boronic acid
CID 67229169

Frequently Asked Questions

What is the IUPAC name of [4-[(4-methylsulfonylphenyl)sulfanylmethyl]phenyl]boronic acid?
The IUPAC name of [4-[(4-methylsulfonylphenyl)sulfanylmethyl]phenyl]boronic acid (CID 63238319) is [4-[(4-methylsulfonylphenyl)sulfanylmethyl]phenyl]boronic acid.
What is the SMILES notation for [4-[(4-methylsulfonylphenyl)sulfanylmethyl]phenyl]boronic acid?
The canonical SMILES for [4-[(4-methylsulfonylphenyl)sulfanylmethyl]phenyl]boronic acid is CS(=O)(=O)c1ccc(SCc2ccc(B(O)O)cc2)cc1.
What is the InChIKey of [4-[(4-methylsulfonylphenyl)sulfanylmethyl]phenyl]boronic acid?
The InChIKey is FAKQSDVXNFMQGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BO4S2/c1-21(18,19)14-8-6-13(7-9-14)20-10-11-2-4-12(5-3-11)15(16)17/h2-9,16-17H,10H2,1H3.
What are the key properties of [4-[(4-methylsulfonylphenyl)sulfanylmethyl]phenyl]boronic acid?
[4-[(4-methylsulfonylphenyl)sulfanylmethyl]phenyl]boronic acid has a molecular weight of 322.22 g/mol, XLogP of 1.06, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-methylsulfonylphenyl)sulfanylmethyl]phenyl]boronic acid is sourced from PubChem (CID 63238319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).