[2-[(2R)-butan-2-yl]phenyl] 2-methylsulfonylbenzenesulfonate

C17H20O5S2 — CID 39977787

IUPAC[2-[(2R)-butan-2-yl]phenyl] 2-methylsulfonylbenzenesulfonate
SMILESCC[C@@H](C)c1ccccc1OS(=O)(=O)c1ccccc1S(C)(=O)=O
InChIInChI=1S/C17H20O5S2/c1-4-13(2)14-9-5-6-10-15(14)22-24(20,21)17-12-8-7-11-16(17)23(3,18)19/h5-13H,4H2,1-3H3/t13-/m1/s1
InChIKeyRKCBLYRUVUKPMK-CYBMUJFWSA-N
MW368.48 g/mol
LogP3.37
Rot. Bonds6

About [2-[(2R)-butan-2-yl]phenyl] 2-methylsulfonylbenzenesulfonate

[2-[(2R)-butan-2-yl]phenyl] 2-methylsulfonylbenzenesulfonate (PubChem CID 39977787) has the molecular formula C17H20O5S2 and a molecular weight of 368.48 g/mol. Its IUPAC name is [2-[(2R)-butan-2-yl]phenyl] 2-methylsulfonylbenzenesulfonate.

Molecular Properties

Compound Name[2-[(2R)-butan-2-yl]phenyl] 2-methylsulfonylbenzenesulfonate
PubChem CID39977787
Molecular FormulaC17H20O5S2
Molecular Weight368.48 g/mol
Exact Mass368.08
IUPAC Name[2-[(2R)-butan-2-yl]phenyl] 2-methylsulfonylbenzenesulfonate
SMILESCC[C@@H](C)c1ccccc1OS(=O)(=O)c1ccccc1S(C)(=O)=O
InChIInChI=1S/C17H20O5S2/c1-4-13(2)14-9-5-6-10-15(14)22-24(20,21)17-12-8-7-11-16(17)23(3,18)19/h5-13H,4H2,1-3H3/t13-/m1/s1
InChIKeyRKCBLYRUVUKPMK-CYBMUJFWSA-N
XLogP3.37
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(2-butan-2-ylphenyl) 4-methylbenzenesulfonate
CID 23034176
(2-butan-2-ylphenyl) 4-(dimethylsulfamoyl)-2-nitrobenzenesulfonate
CID 42949771
tris(2-butan-2-ylphenyl) phosphite
CID 18519322
(2-ethoxyphenyl) 2-bromobenzenesulfonate
CID 26948942
3-(2-methylsulfonylphenyl)pentan-2-ol
CID 63201177
1-butan-2-yl-2-(trifluoromethoxy)benzene;ethane
CID 142580959
(2-butan-2-ylphenyl) 2,3-dihydroxypropanoate
CID 129186368
(2-ethylsulfonylphenyl) 2-methylbenzenesulfonate
CID 91228094
2-(2-butan-2-ylphenoxy)ethanolate
CID 164822470
(2-butan-2-ylphenyl) N-methylcarbamate
CID 19588
[2-[(2R)-butan-2-yl]phenyl] 1-acetyl-3,4-dihydro-2H-quinoline-6-sulfonate
CID 26528535
3-(2-butan-2-ylphenoxy)cyclobutan-1-one
CID 66368034

Frequently Asked Questions

What is the IUPAC name of [2-[(2R)-butan-2-yl]phenyl] 2-methylsulfonylbenzenesulfonate?
The IUPAC name of [2-[(2R)-butan-2-yl]phenyl] 2-methylsulfonylbenzenesulfonate (CID 39977787) is [2-[(2R)-butan-2-yl]phenyl] 2-methylsulfonylbenzenesulfonate.
What is the SMILES notation for [2-[(2R)-butan-2-yl]phenyl] 2-methylsulfonylbenzenesulfonate?
The canonical SMILES for [2-[(2R)-butan-2-yl]phenyl] 2-methylsulfonylbenzenesulfonate is CC[C@@H](C)c1ccccc1OS(=O)(=O)c1ccccc1S(C)(=O)=O.
What is the InChIKey of [2-[(2R)-butan-2-yl]phenyl] 2-methylsulfonylbenzenesulfonate?
The InChIKey is RKCBLYRUVUKPMK-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H20O5S2/c1-4-13(2)14-9-5-6-10-15(14)22-24(20,21)17-12-8-7-11-16(17)23(3,18)19/h5-13H,4H2,1-3H3/t13-/m1/s1.
What are the key properties of [2-[(2R)-butan-2-yl]phenyl] 2-methylsulfonylbenzenesulfonate?
[2-[(2R)-butan-2-yl]phenyl] 2-methylsulfonylbenzenesulfonate has a molecular weight of 368.48 g/mol, XLogP of 3.37, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2R)-butan-2-yl]phenyl] 2-methylsulfonylbenzenesulfonate is sourced from PubChem (CID 39977787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).