(2-bromophenyl)-(2-methoxyphenyl)methanesulfonic acid

C14H13BrO4S — CID 151882213

IUPAC(2-bromophenyl)-(2-methoxyphenyl)methanesulfonic acid
SMILESCOc1ccccc1C(c1ccccc1Br)S(=O)(=O)O
InChIInChI=1S/C14H13BrO4S/c1-19-13-9-5-3-7-11(13)14(20(16,17)18)10-6-2-4-8-12(10)15/h2-9,14H,1H3,(H,16,17,18)
InChIKeySOYSGPLVSLGOMC-UHFFFAOYSA-N
MW357.23 g/mol
LogP3.43
Rot. Bonds4

About (2-bromophenyl)-(2-methoxyphenyl)methanesulfonic acid

(2-bromophenyl)-(2-methoxyphenyl)methanesulfonic acid (PubChem CID 151882213) has the molecular formula C14H13BrO4S and a molecular weight of 357.23 g/mol. Its IUPAC name is (2-bromophenyl)-(2-methoxyphenyl)methanesulfonic acid.

Molecular Properties

Compound Name(2-bromophenyl)-(2-methoxyphenyl)methanesulfonic acid
PubChem CID151882213
Molecular FormulaC14H13BrO4S
Molecular Weight357.23 g/mol
Exact Mass355.97
IUPAC Name(2-bromophenyl)-(2-methoxyphenyl)methanesulfonic acid
SMILESCOc1ccccc1C(c1ccccc1Br)S(=O)(=O)O
InChIInChI=1S/C14H13BrO4S/c1-19-13-9-5-3-7-11(13)14(20(16,17)18)10-6-2-4-8-12(10)15/h2-9,14H,1H3,(H,16,17,18)
InChIKeySOYSGPLVSLGOMC-UHFFFAOYSA-N
XLogP3.43
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.23
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-bromo-2-(2-methoxyphenyl)acetic acid
CID 129386979
1-bromo-4-[bromo-(2-bromophenyl)methyl]-2,5-dimethoxybenzene
CID 105057367
2-amino-1-(2-bromophenyl)propane-1-sulfonic acid
CID 141352455
1-bromo-2-methoxybenzene;ethane
CID 91096433
(4-bromo-3-methoxy-2-methoxycarbonylphenyl)-(2-chlorophenyl)methanesulfonic acid
CID 174655447
1-bromo-5-[bromo-(2-bromophenyl)methyl]-4-methoxy-2-methylbenzene
CID 65433576
N-[1-(2-bromophenyl)ethyl]-4-methoxy-3-methylbenzenesulfonamide
CID 55681681
N-[(R)-(2-bromophenyl)-phenylmethyl]-3,4,5-trimethoxybenzamide
CID 985979
methanesulfonic acid;2-methoxyphenol
CID 71332079
1-(3-bromobutan-2-yl)-2-methoxybenzene
CID 66469864
1-[bromo-(2-bromophenyl)methyl]-2-chloro-4,5-dimethoxybenzene
CID 63445141
[(2-bromophenyl)-(2,6-dimethoxyphenyl)methyl]hydrazine
CID 105208713

Frequently Asked Questions

What is the IUPAC name of (2-bromophenyl)-(2-methoxyphenyl)methanesulfonic acid?
The IUPAC name of (2-bromophenyl)-(2-methoxyphenyl)methanesulfonic acid (CID 151882213) is (2-bromophenyl)-(2-methoxyphenyl)methanesulfonic acid.
What is the SMILES notation for (2-bromophenyl)-(2-methoxyphenyl)methanesulfonic acid?
The canonical SMILES for (2-bromophenyl)-(2-methoxyphenyl)methanesulfonic acid is COc1ccccc1C(c1ccccc1Br)S(=O)(=O)O.
What is the InChIKey of (2-bromophenyl)-(2-methoxyphenyl)methanesulfonic acid?
The InChIKey is SOYSGPLVSLGOMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrO4S/c1-19-13-9-5-3-7-11(13)14(20(16,17)18)10-6-2-4-8-12(10)15/h2-9,14H,1H3,(H,16,17,18).
What are the key properties of (2-bromophenyl)-(2-methoxyphenyl)methanesulfonic acid?
(2-bromophenyl)-(2-methoxyphenyl)methanesulfonic acid has a molecular weight of 357.23 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromophenyl)-(2-methoxyphenyl)methanesulfonic acid is sourced from PubChem (CID 151882213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).