1-(3-bromopropylsulfonylmethyl)-4-chlorobenzene

C10H12BrClO2S — CID 69170163

IUPAC1-(3-bromopropylsulfonylmethyl)-4-chlorobenzene
SMILESO=S(=O)(CCCBr)Cc1ccc(Cl)cc1
InChIInChI=1S/C10H12BrClO2S/c11-6-1-7-15(13,14)8-9-2-4-10(12)5-3-9/h2-5H,1,6-8H2
InChIKeyLAKLTPLWKAMNOL-UHFFFAOYSA-N
MW311.63 g/mol
LogP3.04
Rot. Bonds5

About 1-(3-bromopropylsulfonylmethyl)-4-chlorobenzene

1-(3-bromopropylsulfonylmethyl)-4-chlorobenzene (PubChem CID 69170163) has the molecular formula C10H12BrClO2S and a molecular weight of 311.63 g/mol. Its IUPAC name is 1-(3-bromopropylsulfonylmethyl)-4-chlorobenzene.

Molecular Properties

Compound Name1-(3-bromopropylsulfonylmethyl)-4-chlorobenzene
PubChem CID69170163
Molecular FormulaC10H12BrClO2S
Molecular Weight311.63 g/mol
Exact Mass309.94
IUPAC Name1-(3-bromopropylsulfonylmethyl)-4-chlorobenzene
SMILESO=S(=O)(CCCBr)Cc1ccc(Cl)cc1
InChIInChI=1S/C10H12BrClO2S/c11-6-1-7-15(13,14)8-9-2-4-10(12)5-3-9/h2-5H,1,6-8H2
InChIKeyLAKLTPLWKAMNOL-UHFFFAOYSA-N
XLogP3.04
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.63
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,4-bis(2-bromoethylsulfonylmethyl)benzene
CID 66588969
1-(4-chlorophenyl)-4-[[4-(4-chlorophenyl)phenyl]methylsulfonylmethyl]benzene
CID 141025901
1-(3-bromopropylsulfonyl)-4-chlorobenzene
CID 10827889
2-[(4-chlorophenyl)methylsulfonyl]-N-ethylethanamine
CID 114791989
N-[2-[(4-chlorophenyl)methylsulfonyl]ethyl]-2-methylpropan-2-amine
CID 114792066
4-[[4-[(4-chloro-4-oxobutyl)sulfonylmethyl]phenyl]methylsulfonyl]butanoyl chloride
CID 101056141
(4-chlorophenyl)methanesulfonic acid
CID 13354140
1-(10-bromodecyl)-4-chlorobenzene
CID 10782757
sodium (4-chlorophenyl)methanesulfonate
CID 23691083
2-[3-(4-chlorophenyl)propylsulfonyl]ethanol
CID 71972664
3-[(4-chlorophenyl)methylsulfonyl]-2-methylpropan-1-ol
CID 111469865
1-(2-bromoethylsulfonyl)-4-chlorobenzene
CID 18526465

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromopropylsulfonylmethyl)-4-chlorobenzene?
The IUPAC name of 1-(3-bromopropylsulfonylmethyl)-4-chlorobenzene (CID 69170163) is 1-(3-bromopropylsulfonylmethyl)-4-chlorobenzene.
What is the SMILES notation for 1-(3-bromopropylsulfonylmethyl)-4-chlorobenzene?
The canonical SMILES for 1-(3-bromopropylsulfonylmethyl)-4-chlorobenzene is O=S(=O)(CCCBr)Cc1ccc(Cl)cc1.
What is the InChIKey of 1-(3-bromopropylsulfonylmethyl)-4-chlorobenzene?
The InChIKey is LAKLTPLWKAMNOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrClO2S/c11-6-1-7-15(13,14)8-9-2-4-10(12)5-3-9/h2-5H,1,6-8H2.
What are the key properties of 1-(3-bromopropylsulfonylmethyl)-4-chlorobenzene?
1-(3-bromopropylsulfonylmethyl)-4-chlorobenzene has a molecular weight of 311.63 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromopropylsulfonylmethyl)-4-chlorobenzene is sourced from PubChem (CID 69170163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).