1-(4-bromophenyl)propan-2-yl 4-methylbenzenesulfonate

C16H17BrO3S — CID 175087123

IUPAC1-(4-bromophenyl)propan-2-yl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC(C)Cc2ccc(Br)cc2)cc1
InChIInChI=1S/C16H17BrO3S/c1-12-3-9-16(10-4-12)21(18,19)20-13(2)11-14-5-7-15(17)8-6-14/h3-10,13H,11H2,1-2H3
InChIKeyLXSWOWIATODQNS-UHFFFAOYSA-N
MW369.28 g/mol
LogP4.09
Rot. Bonds5

About 1-(4-bromophenyl)propan-2-yl 4-methylbenzenesulfonate

1-(4-bromophenyl)propan-2-yl 4-methylbenzenesulfonate (PubChem CID 175087123) has the molecular formula C16H17BrO3S and a molecular weight of 369.28 g/mol. Its IUPAC name is 1-(4-bromophenyl)propan-2-yl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name1-(4-bromophenyl)propan-2-yl 4-methylbenzenesulfonate
PubChem CID175087123
Molecular FormulaC16H17BrO3S
Molecular Weight369.28 g/mol
Exact Mass368.01
IUPAC Name1-(4-bromophenyl)propan-2-yl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC(C)Cc2ccc(Br)cc2)cc1
InChIInChI=1S/C16H17BrO3S/c1-12-3-9-16(10-4-12)21(18,19)20-13(2)11-14-5-7-15(17)8-6-14/h3-10,13H,11H2,1-2H3
InChIKeyLXSWOWIATODQNS-UHFFFAOYSA-N
XLogP4.09
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.28
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-methylpentan-2-yl 4-methylbenzenesulfonate
CID 11021507
[(2S)-4-methylpentan-2-yl] 4-methylbenzenesulfonate
CID 126764418
[(2S)-1-[(2S)-2-(4-methylphenyl)sulfonyloxypropoxy]propan-2-yl] 4-methylbenzenesulfonate
CID 100969078
butan-2-yl 4-methylbenzenesulfonate;tungsten
CID 58505309
(1-amino-2-phenylethyl) 4-methylbenzenesulfonate
CID 56977431
1-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 54380954
[(2R)-1-[(2-methylpropan-2-yl)oxy]propan-2-yl] 4-methylbenzenesulfonate
CID 59861105
N-[2-(4-bromophenyl)-1-hydroxyethyl]-4-methylbenzenesulfonamide
CID 102530107
2-[2-[2-(4-bromophenyl)ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 118226132
[(2S)-4-(benzenesulfonyl)butan-2-yl] 4-methylbenzenesulfonate
CID 10690392
1-[(4-bromophenyl)methylsulfonyl]-4-methylbenzene
CID 2996005
methyl (3R)-3-(4-methylphenyl)sulfonyloxybutanoate
CID 10378536

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)propan-2-yl 4-methylbenzenesulfonate?
The IUPAC name of 1-(4-bromophenyl)propan-2-yl 4-methylbenzenesulfonate (CID 175087123) is 1-(4-bromophenyl)propan-2-yl 4-methylbenzenesulfonate.
What is the SMILES notation for 1-(4-bromophenyl)propan-2-yl 4-methylbenzenesulfonate?
The canonical SMILES for 1-(4-bromophenyl)propan-2-yl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC(C)Cc2ccc(Br)cc2)cc1.
What is the InChIKey of 1-(4-bromophenyl)propan-2-yl 4-methylbenzenesulfonate?
The InChIKey is LXSWOWIATODQNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrO3S/c1-12-3-9-16(10-4-12)21(18,19)20-13(2)11-14-5-7-15(17)8-6-14/h3-10,13H,11H2,1-2H3.
What are the key properties of 1-(4-bromophenyl)propan-2-yl 4-methylbenzenesulfonate?
1-(4-bromophenyl)propan-2-yl 4-methylbenzenesulfonate has a molecular weight of 369.28 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)propan-2-yl 4-methylbenzenesulfonate is sourced from PubChem (CID 175087123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).