4-bromo-3-propoxybenzenesulfonyl chloride

C9H10BrClO3S — CID 50876046

IUPAC4-bromo-3-propoxybenzenesulfonyl chloride
SMILESCCCOc1cc(S(=O)(=O)Cl)ccc1Br
InChIInChI=1S/C9H10BrClO3S/c1-2-5-14-9-6-7(15(11,12)13)3-4-8(9)10/h3-4,6H,2,5H2,1H3
InChIKeyIIQIIKAZSJVAQT-UHFFFAOYSA-N
MW313.60 g/mol
LogP3.17
Rot. Bonds4

About 4-bromo-3-propoxybenzenesulfonyl chloride

4-bromo-3-propoxybenzenesulfonyl chloride (PubChem CID 50876046) has the molecular formula C9H10BrClO3S and a molecular weight of 313.60 g/mol. Its IUPAC name is 4-bromo-3-propoxybenzenesulfonyl chloride.

Molecular Properties

Compound Name4-bromo-3-propoxybenzenesulfonyl chloride
PubChem CID50876046
Molecular FormulaC9H10BrClO3S
Molecular Weight313.60 g/mol
Exact Mass311.92
IUPAC Name4-bromo-3-propoxybenzenesulfonyl chloride
SMILESCCCOc1cc(S(=O)(=O)Cl)ccc1Br
InChIInChI=1S/C9H10BrClO3S/c1-2-5-14-9-6-7(15(11,12)13)3-4-8(9)10/h3-4,6H,2,5H2,1H3
InChIKeyIIQIIKAZSJVAQT-UHFFFAOYSA-N
XLogP3.17
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.60
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-N,N-bis(2-hydroxyethyl)-3-propoxybenzenesulfonamide
CID 50876357
3-butoxy-4-chlorobenzenesulfonyl chloride
CID 50876022
2-bromo-4-ethylsulfonyl-1-propoxybenzene
CID 118022008
4-bromo-3-ethoxybenzenesulfonamide
CID 47000870
4-bromo-N-(2-methylcyclohexyl)-3-propoxybenzenesulfonamide
CID 16645075
4-bromo-N-[(4-methoxyphenyl)methyl]-3-propoxybenzenesulfonamide
CID 91758593
4-[(4-bromo-3-propoxyphenyl)sulfonylamino]benzoic acid
CID 16645073
3-chloro-4-(2-propoxyethoxy)benzenesulfonyl chloride
CID 106450996
4-bromo-3-propoxy-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 9267851
4-bromo-3-ethoxy-N-ethylbenzenesulfonamide
CID 39845206
4-bromo-3-ethoxy-N-propylbenzenesulfonamide
CID 6473509
3-bromo-4-[2-(3-methoxypropoxy)ethoxy]benzenesulfonyl chloride
CID 103178240

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-propoxybenzenesulfonyl chloride?
The IUPAC name of 4-bromo-3-propoxybenzenesulfonyl chloride (CID 50876046) is 4-bromo-3-propoxybenzenesulfonyl chloride.
What is the SMILES notation for 4-bromo-3-propoxybenzenesulfonyl chloride?
The canonical SMILES for 4-bromo-3-propoxybenzenesulfonyl chloride is CCCOc1cc(S(=O)(=O)Cl)ccc1Br.
What is the InChIKey of 4-bromo-3-propoxybenzenesulfonyl chloride?
The InChIKey is IIQIIKAZSJVAQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrClO3S/c1-2-5-14-9-6-7(15(11,12)13)3-4-8(9)10/h3-4,6H,2,5H2,1H3.
What are the key properties of 4-bromo-3-propoxybenzenesulfonyl chloride?
4-bromo-3-propoxybenzenesulfonyl chloride has a molecular weight of 313.60 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-propoxybenzenesulfonyl chloride is sourced from PubChem (CID 50876046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).