2-bromo-4-hexoxybenzenesulfonyl chloride

C12H16BrClO3S — CID 98469013

IUPAC2-bromo-4-hexoxybenzenesulfonyl chloride
SMILESCCCCCCOc1ccc(S(=O)(=O)Cl)c(Br)c1
InChIInChI=1S/C12H16BrClO3S/c1-2-3-4-5-8-17-10-6-7-12(11(13)9-10)18(14,15)16/h6-7,9H,2-5,8H2,1H3
InChIKeyFEBNWWQWDMEZDA-UHFFFAOYSA-N
MW355.68 g/mol
LogP4.34
Rot. Bonds7

About 2-bromo-4-hexoxybenzenesulfonyl chloride

2-bromo-4-hexoxybenzenesulfonyl chloride (PubChem CID 98469013) has the molecular formula C12H16BrClO3S and a molecular weight of 355.68 g/mol. Its IUPAC name is 2-bromo-4-hexoxybenzenesulfonyl chloride.

Molecular Properties

Compound Name2-bromo-4-hexoxybenzenesulfonyl chloride
PubChem CID98469013
Molecular FormulaC12H16BrClO3S
Molecular Weight355.68 g/mol
Exact Mass353.97
IUPAC Name2-bromo-4-hexoxybenzenesulfonyl chloride
SMILESCCCCCCOc1ccc(S(=O)(=O)Cl)c(Br)c1
InChIInChI=1S/C12H16BrClO3S/c1-2-3-4-5-8-17-10-6-7-12(11(13)9-10)18(14,15)16/h6-7,9H,2-5,8H2,1H3
InChIKeyFEBNWWQWDMEZDA-UHFFFAOYSA-N
XLogP4.34
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.68
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-bromo-4-hexoxybenzenesulfonyl chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-4-octadecoxybenzenesulfonic acid
CID 87684045
ethyl 2-(3-bromo-4-chlorosulfonylphenoxy)acetate
CID 71378315
6-pentoxynaphthalene-2-sulfonyl chloride
CID 25158139
2-bromo-5-hexoxybenzoyl chloride
CID 142644449
1-bromo-2-iodo-4-octoxybenzene
CID 170320644
1-bromo-2-fluoro-4-tetradecoxybenzene
CID 23354727
1-bromo-4-decoxy-2-iodobenzene
CID 122369744
3-octadecoxybenzenesulfonamide
CID 142668832
2-bromo-4-hexoxybenzonitrile
CID 107276962
5-bromo-3-methyl-2-octoxybenzenesulfonyl chloride
CID 63495664
1,4-di(pentacontoxy)benzene
CID 88721659
1,4-di(tetradecoxy)benzene
CID 57023723

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-hexoxybenzenesulfonyl chloride?
The IUPAC name of 2-bromo-4-hexoxybenzenesulfonyl chloride (CID 98469013) is 2-bromo-4-hexoxybenzenesulfonyl chloride.
What is the SMILES notation for 2-bromo-4-hexoxybenzenesulfonyl chloride?
The canonical SMILES for 2-bromo-4-hexoxybenzenesulfonyl chloride is CCCCCCOc1ccc(S(=O)(=O)Cl)c(Br)c1.
What is the InChIKey of 2-bromo-4-hexoxybenzenesulfonyl chloride?
The InChIKey is FEBNWWQWDMEZDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrClO3S/c1-2-3-4-5-8-17-10-6-7-12(11(13)9-10)18(14,15)16/h6-7,9H,2-5,8H2,1H3.
What are the key properties of 2-bromo-4-hexoxybenzenesulfonyl chloride?
2-bromo-4-hexoxybenzenesulfonyl chloride has a molecular weight of 355.68 g/mol, XLogP of 4.34, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-hexoxybenzenesulfonyl chloride is sourced from PubChem (CID 98469013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).