propyl (3-bromophenyl)methanesulfonate

C10H13BrO3S — CID 57287816

IUPACpropyl (3-bromophenyl)methanesulfonate
SMILESCCCOS(=O)(=O)Cc1cccc(Br)c1
InChIInChI=1S/C10H13BrO3S/c1-2-6-14-15(12,13)8-9-4-3-5-10(11)7-9/h3-5,7H,2,6,8H2,1H3
InChIKeyNMPJDJQPZBYIKA-UHFFFAOYSA-N
MW293.18 g/mol
LogP2.71
Rot. Bonds5

About propyl (3-bromophenyl)methanesulfonate

propyl (3-bromophenyl)methanesulfonate (PubChem CID 57287816) has the molecular formula C10H13BrO3S and a molecular weight of 293.18 g/mol. Its IUPAC name is propyl (3-bromophenyl)methanesulfonate.

Molecular Properties

Compound Namepropyl (3-bromophenyl)methanesulfonate
PubChem CID57287816
Molecular FormulaC10H13BrO3S
Molecular Weight293.18 g/mol
Exact Mass291.98
IUPAC Namepropyl (3-bromophenyl)methanesulfonate
SMILESCCCOS(=O)(=O)Cc1cccc(Br)c1
InChIInChI=1S/C10H13BrO3S/c1-2-6-14-15(12,13)8-9-4-3-5-10(11)7-9/h3-5,7H,2,6,8H2,1H3
InChIKeyNMPJDJQPZBYIKA-UHFFFAOYSA-N
XLogP2.71
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.18
LogP ≤ 52.71
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

1-bromo-3-(propoxymethyl)benzene
CID 57057286
1-(3-bromophenyl)-N-[(2S)-3-methylbutan-2-yl]methanesulfonamide
CID 100572279
1-(3-bromophenyl)-N-(3-methylbutan-2-yl)methanesulfonamide
CID 133250176
1-bromo-3-[(4-propoxyphenoxy)methyl]benzene
CID 60645272
1-bromo-3-(cyclopropylsulfonylmethyl)benzene
CID 163343010
1-bromo-3-ethylbenzene;methane
CID 158533972
1-bromo-3-ethylbenzene;ethane
CID 143778556
3-[(3-bromophenyl)methyl]pentan-3-amine
CID 60799234
2-[(3-bromophenyl)methylsulfonyl]acetic acid
CID 24709843
(2S)-2-[(3-bromophenyl)methylsulfonyl]-N-(2-methoxyethyl)propanamide
CID 52504520
3-[(3-bromophenyl)methylsulfonyl]-2-methylaniline
CID 81190401
N-[(3-bromophenyl)methyl]-2-methoxy-N-methylethanesulfonamide
CID 55014212

Frequently Asked Questions

What is the IUPAC name of propyl (3-bromophenyl)methanesulfonate?
The IUPAC name of propyl (3-bromophenyl)methanesulfonate (CID 57287816) is propyl (3-bromophenyl)methanesulfonate.
What is the SMILES notation for propyl (3-bromophenyl)methanesulfonate?
The canonical SMILES for propyl (3-bromophenyl)methanesulfonate is CCCOS(=O)(=O)Cc1cccc(Br)c1.
What is the InChIKey of propyl (3-bromophenyl)methanesulfonate?
The InChIKey is NMPJDJQPZBYIKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrO3S/c1-2-6-14-15(12,13)8-9-4-3-5-10(11)7-9/h3-5,7H,2,6,8H2,1H3.
What are the key properties of propyl (3-bromophenyl)methanesulfonate?
propyl (3-bromophenyl)methanesulfonate has a molecular weight of 293.18 g/mol, XLogP of 2.71, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl (3-bromophenyl)methanesulfonate is sourced from PubChem (CID 57287816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).