1-bromo-2,3-dimethoxy-5-(methylsulfonylmethyl)benzene

C10H13BrO4S — CID 47471698

IUPAC1-bromo-2,3-dimethoxy-5-(methylsulfonylmethyl)benzene
SMILESCOc1cc(CS(C)(=O)=O)cc(Br)c1OC
InChIInChI=1S/C10H13BrO4S/c1-14-9-5-7(6-16(3,12)13)4-8(11)10(9)15-2/h4-5H,6H2,1-3H3
InChIKeyHZSNZGBCJPWKGY-UHFFFAOYSA-N
MW309.18 g/mol
LogP2.01
Rot. Bonds4

About 1-bromo-2,3-dimethoxy-5-(methylsulfonylmethyl)benzene

1-bromo-2,3-dimethoxy-5-(methylsulfonylmethyl)benzene (PubChem CID 47471698) has the molecular formula C10H13BrO4S and a molecular weight of 309.18 g/mol. Its IUPAC name is 1-bromo-2,3-dimethoxy-5-(methylsulfonylmethyl)benzene.

Molecular Properties

Compound Name1-bromo-2,3-dimethoxy-5-(methylsulfonylmethyl)benzene
PubChem CID47471698
Molecular FormulaC10H13BrO4S
Molecular Weight309.18 g/mol
Exact Mass307.97
IUPAC Name1-bromo-2,3-dimethoxy-5-(methylsulfonylmethyl)benzene
SMILESCOc1cc(CS(C)(=O)=O)cc(Br)c1OC
InChIInChI=1S/C10H13BrO4S/c1-14-9-5-7(6-16(3,12)13)4-8(11)10(9)15-2/h4-5H,6H2,1-3H3
InChIKeyHZSNZGBCJPWKGY-UHFFFAOYSA-N
XLogP2.01
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.18
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3-bromo-4,5-dimethoxyphenyl)methanesulfonamide
CID 165443466
2-(3-bromo-4,5-dimethoxyphenyl)acetaldehyde
CID 59259548
1-bromo-2,3-dimethoxy-5-(2-methylpropyl)benzene
CID 20811639
2-(3-bromo-4,5-dimethoxyphenyl)acetonitrile
CID 54857282
3-(3-bromo-4,5-dimethoxyphenyl)propan-1-amine
CID 83477684
5-(bromomethyl)-1,2,3-tri((113C)methoxy)benzene
CID 71752807
1-[3-bromo-5-methoxy-4-(2-methylsulfonylethoxy)phenyl]butan-2-amine
CID 60916224
(2S)-N-[(3-bromo-4,5-dimethoxyphenyl)methyl]butan-2-amine
CID 40726497
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2,2-dimethoxyethanamine
CID 54917908
5-[2-(3-bromo-4,5-dimethoxyphenyl)ethyl]-2-methoxyphenol
CID 172870436
[2-methoxy-4-(methylsulfonylmethyl)phenyl]methanamine
CID 106794463
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-3-methylpentan-2-amine
CID 61463534

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2,3-dimethoxy-5-(methylsulfonylmethyl)benzene?
The IUPAC name of 1-bromo-2,3-dimethoxy-5-(methylsulfonylmethyl)benzene (CID 47471698) is 1-bromo-2,3-dimethoxy-5-(methylsulfonylmethyl)benzene.
What is the SMILES notation for 1-bromo-2,3-dimethoxy-5-(methylsulfonylmethyl)benzene?
The canonical SMILES for 1-bromo-2,3-dimethoxy-5-(methylsulfonylmethyl)benzene is COc1cc(CS(C)(=O)=O)cc(Br)c1OC.
What is the InChIKey of 1-bromo-2,3-dimethoxy-5-(methylsulfonylmethyl)benzene?
The InChIKey is HZSNZGBCJPWKGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrO4S/c1-14-9-5-7(6-16(3,12)13)4-8(11)10(9)15-2/h4-5H,6H2,1-3H3.
What are the key properties of 1-bromo-2,3-dimethoxy-5-(methylsulfonylmethyl)benzene?
1-bromo-2,3-dimethoxy-5-(methylsulfonylmethyl)benzene has a molecular weight of 309.18 g/mol, XLogP of 2.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2,3-dimethoxy-5-(methylsulfonylmethyl)benzene is sourced from PubChem (CID 47471698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).