1-(3-bromopropylsulfonyl)-4-chlorobenzene

C9H10BrClO2S — CID 10827889

IUPAC1-(3-bromopropylsulfonyl)-4-chlorobenzene
SMILESO=S(=O)(CCCBr)c1ccc(Cl)cc1
InChIInChI=1S/C9H10BrClO2S/c10-6-1-7-14(12,13)9-4-2-8(11)3-5-9/h2-5H,1,6-7H2
InChIKeyIEDHWJROELMDKX-UHFFFAOYSA-N
MW297.60 g/mol
LogP2.90
Rot. Bonds4

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

1-(3-bromopropylsulfonyl)-4-chlorobenzene (PubChem CID 10827889) has the molecular formula C9H10BrClO2S and a molecular weight of 297.60 g/mol. Its IUPAC name is 1-(3-bromopropylsulfonyl)-4-chlorobenzene.

Molecular Properties

Compound Name1-(3-bromopropylsulfonyl)-4-chlorobenzene
PubChem CID10827889
Molecular FormulaC9H10BrClO2S
Molecular Weight297.60 g/mol
Exact Mass295.93
IUPAC Name1-(3-bromopropylsulfonyl)-4-chlorobenzene
SMILESO=S(=O)(CCCBr)c1ccc(Cl)cc1
InChIInChI=1S/C9H10BrClO2S/c10-6-1-7-14(12,13)9-4-2-8(11)3-5-9/h2-5H,1,6-7H2
InChIKeyIEDHWJROELMDKX-UHFFFAOYSA-N
XLogP2.90
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.60
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromopropylsulfonyl)-4-chlorobenzene?
The IUPAC name of 1-(3-bromopropylsulfonyl)-4-chlorobenzene (CID 10827889) is 1-(3-bromopropylsulfonyl)-4-chlorobenzene.
What is the SMILES notation for 1-(3-bromopropylsulfonyl)-4-chlorobenzene?
The canonical SMILES for 1-(3-bromopropylsulfonyl)-4-chlorobenzene is O=S(=O)(CCCBr)c1ccc(Cl)cc1.
What is the InChIKey of 1-(3-bromopropylsulfonyl)-4-chlorobenzene?
The InChIKey is IEDHWJROELMDKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrClO2S/c10-6-1-7-14(12,13)9-4-2-8(11)3-5-9/h2-5H,1,6-7H2.
What are the key properties of 1-(3-bromopropylsulfonyl)-4-chlorobenzene?
1-(3-bromopropylsulfonyl)-4-chlorobenzene has a molecular weight of 297.60 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromopropylsulfonyl)-4-chlorobenzene is sourced from PubChem (CID 10827889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).