2-octoxy-5-(2,3,4-trimethylpentan-2-yl)benzenesulfonyl chloride

C22H37ClO3S — CID 86184522

IUPAC2-octoxy-5-(2,3,4-trimethylpentan-2-yl)benzenesulfonyl chloride
SMILESCCCCCCCCOc1ccc(C(C)(C)C(C)C(C)C)cc1S(=O)(=O)Cl
InChIInChI=1S/C22H37ClO3S/c1-7-8-9-10-11-12-15-26-20-14-13-19(16-21(20)27(23,24)25)22(5,6)18(4)17(2)3/h13-14,16-18H,7-12,15H2,1-6H3
InChIKeyGQXSYIINBDURNR-UHFFFAOYSA-N
MW417.06 g/mol
LogP6.92
Rot. Bonds12

About 2-octoxy-5-(2,3,4-trimethylpentan-2-yl)benzenesulfonyl chloride

2-octoxy-5-(2,3,4-trimethylpentan-2-yl)benzenesulfonyl chloride (PubChem CID 86184522) has the molecular formula C22H37ClO3S and a molecular weight of 417.06 g/mol. Its IUPAC name is 2-octoxy-5-(2,3,4-trimethylpentan-2-yl)benzenesulfonyl chloride.

Molecular Properties

Compound Name2-octoxy-5-(2,3,4-trimethylpentan-2-yl)benzenesulfonyl chloride
PubChem CID86184522
Molecular FormulaC22H37ClO3S
Molecular Weight417.06 g/mol
Exact Mass416.22
IUPAC Name2-octoxy-5-(2,3,4-trimethylpentan-2-yl)benzenesulfonyl chloride
SMILESCCCCCCCCOc1ccc(C(C)(C)C(C)C(C)C)cc1S(=O)(=O)Cl
InChIInChI=1S/C22H37ClO3S/c1-7-8-9-10-11-12-15-26-20-14-13-19(16-21(20)27(23,24)25)22(5,6)18(4)17(2)3/h13-14,16-18H,7-12,15H2,1-6H3
InChIKeyGQXSYIINBDURNR-UHFFFAOYSA-N
XLogP6.92
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.06
LogP ≤ 56.92
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

2-heptoxy-5-methylbenzenesulfonyl chloride
CID 43129113
5-chloro-2-nonoxybenzenesulfonyl chloride
CID 63495663
5-tert-butyl-2-propoxybenzenesulfonyl chloride
CID 2757334
3-chlorosulfonyl-4-heptoxybenzoic acid
CID 43327834
5-fluoro-2-pentoxybenzenesulfonyl chloride
CID 62104235
2-pentoxybenzenesulfonyl chloride
CID 87516954
2-octadecoxy-5-(2,4,4-trimethylpentan-2-yl)benzenesulfonamide
CID 19993441
5-(2-methylheptan-2-yl)-2-octoxybenzenesulfonic acid
CID 54274624
5-(2-methylheptan-2-yl)-2-octoxy-N-(1-oxopropan-2-yl)benzenesulfonamide
CID 54107930
2-butoxybenzenesulfonyl chloride
CID 21253032
2-methoxy-5-(2-methylheptan-2-yl)benzenesulfonyl chloride
CID 54418079
2,5-dimethyl-4-octoxybenzenesulfonyl chloride
CID 43134384

Frequently Asked Questions

What is the IUPAC name of 2-octoxy-5-(2,3,4-trimethylpentan-2-yl)benzenesulfonyl chloride?
The IUPAC name of 2-octoxy-5-(2,3,4-trimethylpentan-2-yl)benzenesulfonyl chloride (CID 86184522) is 2-octoxy-5-(2,3,4-trimethylpentan-2-yl)benzenesulfonyl chloride.
What is the SMILES notation for 2-octoxy-5-(2,3,4-trimethylpentan-2-yl)benzenesulfonyl chloride?
The canonical SMILES for 2-octoxy-5-(2,3,4-trimethylpentan-2-yl)benzenesulfonyl chloride is CCCCCCCCOc1ccc(C(C)(C)C(C)C(C)C)cc1S(=O)(=O)Cl.
What is the InChIKey of 2-octoxy-5-(2,3,4-trimethylpentan-2-yl)benzenesulfonyl chloride?
The InChIKey is GQXSYIINBDURNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37ClO3S/c1-7-8-9-10-11-12-15-26-20-14-13-19(16-21(20)27(23,24)25)22(5,6)18(4)17(2)3/h13-14,16-18H,7-12,15H2,1-6H3.
What are the key properties of 2-octoxy-5-(2,3,4-trimethylpentan-2-yl)benzenesulfonyl chloride?
2-octoxy-5-(2,3,4-trimethylpentan-2-yl)benzenesulfonyl chloride has a molecular weight of 417.06 g/mol, XLogP of 6.92, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octoxy-5-(2,3,4-trimethylpentan-2-yl)benzenesulfonyl chloride is sourced from PubChem (CID 86184522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).