3-(3-bromo-5-nitrophenoxy)-2-methylpropane-1-sulfonyl chloride

C10H11BrClNO5S — CID 103589524

IUPAC3-(3-bromo-5-nitrophenoxy)-2-methylpropane-1-sulfonyl chloride
SMILESCC(COc1cc(Br)cc([N+](=O)[O-])c1)CS(=O)(=O)Cl
InChIInChI=1S/C10H11BrClNO5S/c1-7(6-19(12,16)17)5-18-10-3-8(11)2-9(4-10)13(14)15/h2-4,7H,5-6H2,1H3
InChIKeyNEWXVAGNRMGHAV-UHFFFAOYSA-N
MW372.62 g/mol
LogP2.94
Rot. Bonds6

About 3-(3-bromo-5-nitrophenoxy)-2-methylpropane-1-sulfonyl chloride

3-(3-bromo-5-nitrophenoxy)-2-methylpropane-1-sulfonyl chloride (PubChem CID 103589524) has the molecular formula C10H11BrClNO5S and a molecular weight of 372.62 g/mol. Its IUPAC name is 3-(3-bromo-5-nitrophenoxy)-2-methylpropane-1-sulfonyl chloride.

Molecular Properties

Compound Name3-(3-bromo-5-nitrophenoxy)-2-methylpropane-1-sulfonyl chloride
PubChem CID103589524
Molecular FormulaC10H11BrClNO5S
Molecular Weight372.62 g/mol
Exact Mass370.92
IUPAC Name3-(3-bromo-5-nitrophenoxy)-2-methylpropane-1-sulfonyl chloride
SMILESCC(COc1cc(Br)cc([N+](=O)[O-])c1)CS(=O)(=O)Cl
InChIInChI=1S/C10H11BrClNO5S/c1-7(6-19(12,16)17)5-18-10-3-8(11)2-9(4-10)13(14)15/h2-4,7H,5-6H2,1H3
InChIKeyNEWXVAGNRMGHAV-UHFFFAOYSA-N
XLogP2.94
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.62
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(3-bromo-5-fluorophenoxy)-2-methylpropane-1-sulfonyl chloride
CID 81326102
1-bromo-3-(2,2-diethoxyethoxy)-5-nitrobenzene
CID 103588990
2-(3-bromo-5-nitrophenoxy)ethanesulfonamide
CID 103589539
3-(3-bromo-5-nitrophenoxy)-2-(propan-2-ylamino)propanamide
CID 103589397
3-(3-bromo-5-nitrophenoxy)-2-(methylamino)propanamide
CID 103589432
1-bromo-3-(5-chloropentoxy)-5-nitrobenzene
CID 103588512
3-(4-bromo-3-methylphenoxy)-2-methylpropane-1-sulfonyl chloride
CID 83134690
1-bromo-3-(3-bromopropoxy)-5-nitrobenzene
CID 103588530
2-(3-bromo-5-nitrophenoxy)-N-methylethanamine
CID 103588685
1-(3-bromo-5-nitrophenoxy)-2-methylpropan-2-amine
CID 142787277
3-methyl-2-[(4-nitrophenoxy)methyl]butane-1-sulfonyl chloride
CID 65013180
9-(3-bromo-5-nitrophenoxy)nonane-1-thiol
CID 103589603

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-5-nitrophenoxy)-2-methylpropane-1-sulfonyl chloride?
The IUPAC name of 3-(3-bromo-5-nitrophenoxy)-2-methylpropane-1-sulfonyl chloride (CID 103589524) is 3-(3-bromo-5-nitrophenoxy)-2-methylpropane-1-sulfonyl chloride.
What is the SMILES notation for 3-(3-bromo-5-nitrophenoxy)-2-methylpropane-1-sulfonyl chloride?
The canonical SMILES for 3-(3-bromo-5-nitrophenoxy)-2-methylpropane-1-sulfonyl chloride is CC(COc1cc(Br)cc([N+](=O)[O-])c1)CS(=O)(=O)Cl.
What is the InChIKey of 3-(3-bromo-5-nitrophenoxy)-2-methylpropane-1-sulfonyl chloride?
The InChIKey is NEWXVAGNRMGHAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrClNO5S/c1-7(6-19(12,16)17)5-18-10-3-8(11)2-9(4-10)13(14)15/h2-4,7H,5-6H2,1H3.
What are the key properties of 3-(3-bromo-5-nitrophenoxy)-2-methylpropane-1-sulfonyl chloride?
3-(3-bromo-5-nitrophenoxy)-2-methylpropane-1-sulfonyl chloride has a molecular weight of 372.62 g/mol, XLogP of 2.94, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-5-nitrophenoxy)-2-methylpropane-1-sulfonyl chloride is sourced from PubChem (CID 103589524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).