(4-bromo-2-ethyl-5-phenylmethoxyphenyl) methanesulfonate

C16H17BrO4S — CID 54569256

IUPAC(4-bromo-2-ethyl-5-phenylmethoxyphenyl) methanesulfonate
SMILESCCc1cc(Br)c(OCc2ccccc2)cc1OS(C)(=O)=O
InChIInChI=1S/C16H17BrO4S/c1-3-13-9-14(17)16(10-15(13)21-22(2,18)19)20-11-12-7-5-4-6-8-12/h4-10H,3,11H2,1-2H3
InChIKeyZWBTUEGEAKHBMJ-UHFFFAOYSA-N
MW385.28 g/mol
LogP3.93
Rot. Bonds6

About (4-bromo-2-ethyl-5-phenylmethoxyphenyl) methanesulfonate

(4-bromo-2-ethyl-5-phenylmethoxyphenyl) methanesulfonate (PubChem CID 54569256) has the molecular formula C16H17BrO4S and a molecular weight of 385.28 g/mol. Its IUPAC name is (4-bromo-2-ethyl-5-phenylmethoxyphenyl) methanesulfonate.

Molecular Properties

Compound Name(4-bromo-2-ethyl-5-phenylmethoxyphenyl) methanesulfonate
PubChem CID54569256
Molecular FormulaC16H17BrO4S
Molecular Weight385.28 g/mol
Exact Mass384.00
IUPAC Name(4-bromo-2-ethyl-5-phenylmethoxyphenyl) methanesulfonate
SMILESCCc1cc(Br)c(OCc2ccccc2)cc1OS(C)(=O)=O
InChIInChI=1S/C16H17BrO4S/c1-3-13-9-14(17)16(10-15(13)21-22(2,18)19)20-11-12-7-5-4-6-8-12/h4-10H,3,11H2,1-2H3
InChIKeyZWBTUEGEAKHBMJ-UHFFFAOYSA-N
XLogP3.93
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.28
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-2-ethyl-1-phenylmethoxybenzene;ethane
CID 144758228
1-bromo-5-[(4-ethylphenyl)methyl]-4-methyl-2-phenylmethoxybenzene
CID 59243503
[5-[(3-bromophenyl)methoxy]-2-ethylphenyl] methanesulfonate
CID 23501758
5-bromo-2,4-bis(phenylmethoxy)benzoyl chloride
CID 77174849
4-bromo-1-methylsulfonyl-2-phenylmethoxybenzene
CID 75487824
1-bromo-5-fluoro-4-methyl-2-phenylmethoxybenzene
CID 164894745
[5-[2,5-bis(dimethylamino)-4-(3-methylsulfonyloxy-4-phenylmethoxyphenyl)phenyl]-2-phenylmethoxyphenyl] methanesulfonate
CID 23538689
1-[5-ethyl-2,4-bis(phenylmethoxy)phenyl]butane-1,3-dione
CID 90811092
6-bromo-1,1,4,4-tetramethyl-7-phenylmethoxy-2,3-dihydronaphthalene
CID 22345420
1-(3-bromo-4-phenylmethoxyphenyl)propan-1-one
CID 177405954
1-bromo-2-methyl-4,5-bis(phenylmethoxy)benzene
CID 135397184
1-bromo-4-ethyl-2-(2-fluoro-4-phenylmethoxyphenyl)-5-phenylmethoxybenzene
CID 170746175

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-ethyl-5-phenylmethoxyphenyl) methanesulfonate?
The IUPAC name of (4-bromo-2-ethyl-5-phenylmethoxyphenyl) methanesulfonate (CID 54569256) is (4-bromo-2-ethyl-5-phenylmethoxyphenyl) methanesulfonate.
What is the SMILES notation for (4-bromo-2-ethyl-5-phenylmethoxyphenyl) methanesulfonate?
The canonical SMILES for (4-bromo-2-ethyl-5-phenylmethoxyphenyl) methanesulfonate is CCc1cc(Br)c(OCc2ccccc2)cc1OS(C)(=O)=O.
What is the InChIKey of (4-bromo-2-ethyl-5-phenylmethoxyphenyl) methanesulfonate?
The InChIKey is ZWBTUEGEAKHBMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrO4S/c1-3-13-9-14(17)16(10-15(13)21-22(2,18)19)20-11-12-7-5-4-6-8-12/h4-10H,3,11H2,1-2H3.
What are the key properties of (4-bromo-2-ethyl-5-phenylmethoxyphenyl) methanesulfonate?
(4-bromo-2-ethyl-5-phenylmethoxyphenyl) methanesulfonate has a molecular weight of 385.28 g/mol, XLogP of 3.93, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-ethyl-5-phenylmethoxyphenyl) methanesulfonate is sourced from PubChem (CID 54569256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).