5-bromo-3-methyl-2-octoxybenzenesulfonyl chloride

C15H22BrClO3S — CID 63495664

IUPAC5-bromo-3-methyl-2-octoxybenzenesulfonyl chloride
SMILESCCCCCCCCOc1c(C)cc(Br)cc1S(=O)(=O)Cl
InChIInChI=1S/C15H22BrClO3S/c1-3-4-5-6-7-8-9-20-15-12(2)10-13(16)11-14(15)21(17,18)19/h10-11H,3-9H2,1-2H3
InChIKeyOTWCMJBTBHCCKW-UHFFFAOYSA-N
MW397.76 g/mol
LogP5.42
Rot. Bonds9

About 5-bromo-3-methyl-2-octoxybenzenesulfonyl chloride

5-bromo-3-methyl-2-octoxybenzenesulfonyl chloride (PubChem CID 63495664) has the molecular formula C15H22BrClO3S and a molecular weight of 397.76 g/mol. Its IUPAC name is 5-bromo-3-methyl-2-octoxybenzenesulfonyl chloride.

Molecular Properties

Compound Name5-bromo-3-methyl-2-octoxybenzenesulfonyl chloride
PubChem CID63495664
Molecular FormulaC15H22BrClO3S
Molecular Weight397.76 g/mol
Exact Mass396.02
IUPAC Name5-bromo-3-methyl-2-octoxybenzenesulfonyl chloride
SMILESCCCCCCCCOc1c(C)cc(Br)cc1S(=O)(=O)Cl
InChIInChI=1S/C15H22BrClO3S/c1-3-4-5-6-7-8-9-20-15-12(2)10-13(16)11-14(15)21(17,18)19/h10-11H,3-9H2,1-2H3
InChIKeyOTWCMJBTBHCCKW-UHFFFAOYSA-N
XLogP5.42
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.76
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-ethoxy-3-methylbenzenesulfonyl chloride
CID 63216576
2-(3-amino-3-oxopropoxy)-5-bromo-3-methylbenzenesulfonyl chloride
CID 82921454
5-bromo-1-(chloromethyl)-3-methyl-2-octoxybenzene
CID 112621183
5-bromo-2-(2-butoxyethoxy)-3-chlorobenzenesulfonyl chloride
CID 61483068
5-bromo-3-methyl-2-(2-pyridin-2-ylethoxy)benzenesulfonyl chloride
CID 82911733
5-bromo-1-(chloromethyl)-3-methyl-2-pentoxybenzene
CID 112621234
5-bromo-3-methyl-2-[2-(1-methylimidazol-2-yl)ethoxy]benzenesulfonyl chloride
CID 114527410
5-bromo-2-[4-(4-bromo-2,6-dimethylphenoxy)butoxy]-1,3-dimethylbenzene
CID 58759064
2,5-dimethyl-4-octoxybenzenesulfonyl chloride
CID 43134384
(5-bromo-2-hexoxy-3-methylphenyl)methanamine
CID 112619692
4-heptoxy-2,5-dimethylbenzenesulfonyl chloride
CID 43247011
5-bromo-3-methyl-2-(4-methylcyclohexyl)oxybenzenesulfonyl chloride
CID 64748486

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-methyl-2-octoxybenzenesulfonyl chloride?
The IUPAC name of 5-bromo-3-methyl-2-octoxybenzenesulfonyl chloride (CID 63495664) is 5-bromo-3-methyl-2-octoxybenzenesulfonyl chloride.
What is the SMILES notation for 5-bromo-3-methyl-2-octoxybenzenesulfonyl chloride?
The canonical SMILES for 5-bromo-3-methyl-2-octoxybenzenesulfonyl chloride is CCCCCCCCOc1c(C)cc(Br)cc1S(=O)(=O)Cl.
What is the InChIKey of 5-bromo-3-methyl-2-octoxybenzenesulfonyl chloride?
The InChIKey is OTWCMJBTBHCCKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrClO3S/c1-3-4-5-6-7-8-9-20-15-12(2)10-13(16)11-14(15)21(17,18)19/h10-11H,3-9H2,1-2H3.
What are the key properties of 5-bromo-3-methyl-2-octoxybenzenesulfonyl chloride?
5-bromo-3-methyl-2-octoxybenzenesulfonyl chloride has a molecular weight of 397.76 g/mol, XLogP of 5.42, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-methyl-2-octoxybenzenesulfonyl chloride is sourced from PubChem (CID 63495664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).