2-[2-butoxy-5-(2-methylheptan-2-yl)phenyl]sulfonylbutanoyl chloride

C22H35ClO4S — CID 139633642

IUPAC2-[2-butoxy-5-(2-methylheptan-2-yl)phenyl]sulfonylbutanoyl chloride
SMILESCCCCCC(C)(C)c1ccc(OCCCC)c(S(=O)(=O)C(CC)C(=O)Cl)c1
InChIInChI=1S/C22H35ClO4S/c1-6-9-11-14-22(4,5)17-12-13-18(27-15-10-7-2)20(16-17)28(25,26)19(8-3)21(23)24/h12-13,16,19H,6-11,14-15H2,1-5H3
InChIKeyFKZQUDQJSHCBFR-UHFFFAOYSA-N
MW431.04 g/mol
LogP6.04
Rot. Bonds13

About 2-[2-butoxy-5-(2-methylheptan-2-yl)phenyl]sulfonylbutanoyl chloride

2-[2-butoxy-5-(2-methylheptan-2-yl)phenyl]sulfonylbutanoyl chloride (PubChem CID 139633642) has the molecular formula C22H35ClO4S and a molecular weight of 431.04 g/mol. Its IUPAC name is 2-[2-butoxy-5-(2-methylheptan-2-yl)phenyl]sulfonylbutanoyl chloride.

Molecular Properties

Compound Name2-[2-butoxy-5-(2-methylheptan-2-yl)phenyl]sulfonylbutanoyl chloride
PubChem CID139633642
Molecular FormulaC22H35ClO4S
Molecular Weight431.04 g/mol
Exact Mass430.19
IUPAC Name2-[2-butoxy-5-(2-methylheptan-2-yl)phenyl]sulfonylbutanoyl chloride
SMILESCCCCCC(C)(C)c1ccc(OCCCC)c(S(=O)(=O)C(CC)C(=O)Cl)c1
InChIInChI=1S/C22H35ClO4S/c1-6-9-11-14-22(4,5)17-12-13-18(27-15-10-7-2)20(16-17)28(25,26)19(8-3)21(23)24/h12-13,16,19H,6-11,14-15H2,1-5H3
InChIKeyFKZQUDQJSHCBFR-UHFFFAOYSA-N
XLogP6.04
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.04
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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-chloro-4-(2-methylheptan-2-yl)-1-pentoxybenzene
CID 54425334
2-methoxy-5-(2-methylheptan-2-yl)benzenesulfonyl chloride
CID 54418079
5-(2-methylheptan-2-yl)-2-octoxy-N-[4-octoxy-3-(propylsulfamoyl)phenyl]benzenesulfonamide
CID 54011921
bis[2,4-bis(2-methylheptan-2-yl)phenyl] carbonate
CID 141011315
2-octadecoxy-5-(2,4,4-trimethylpentan-2-yl)benzenesulfonamide
CID 19993441
4-[2-butoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]sulfonylbutanoic acid
CID 53439952
2-octoxy-5-(2,3,4-trimethylpentan-2-yl)benzenesulfonyl chloride
CID 86184522
2-methyl-1-octoxy-4-(2,4,4-trimethylpentan-2-yl)benzene
CID 20589144
3-chlorosulfonyl-4-heptoxybenzoic acid
CID 43327834
5-tert-butyl-2-propoxybenzenesulfonyl chloride
CID 2757334

Frequently Asked Questions

What is the IUPAC name of 2-[2-butoxy-5-(2-methylheptan-2-yl)phenyl]sulfonylbutanoyl chloride?
The IUPAC name of 2-[2-butoxy-5-(2-methylheptan-2-yl)phenyl]sulfonylbutanoyl chloride (CID 139633642) is 2-[2-butoxy-5-(2-methylheptan-2-yl)phenyl]sulfonylbutanoyl chloride.
What is the SMILES notation for 2-[2-butoxy-5-(2-methylheptan-2-yl)phenyl]sulfonylbutanoyl chloride?
The canonical SMILES for 2-[2-butoxy-5-(2-methylheptan-2-yl)phenyl]sulfonylbutanoyl chloride is CCCCCC(C)(C)c1ccc(OCCCC)c(S(=O)(=O)C(CC)C(=O)Cl)c1.
What is the InChIKey of 2-[2-butoxy-5-(2-methylheptan-2-yl)phenyl]sulfonylbutanoyl chloride?
The InChIKey is FKZQUDQJSHCBFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35ClO4S/c1-6-9-11-14-22(4,5)17-12-13-18(27-15-10-7-2)20(16-17)28(25,26)19(8-3)21(23)24/h12-13,16,19H,6-11,14-15H2,1-5H3.
What are the key properties of 2-[2-butoxy-5-(2-methylheptan-2-yl)phenyl]sulfonylbutanoyl chloride?
2-[2-butoxy-5-(2-methylheptan-2-yl)phenyl]sulfonylbutanoyl chloride has a molecular weight of 431.04 g/mol, XLogP of 6.04, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-butoxy-5-(2-methylheptan-2-yl)phenyl]sulfonylbutanoyl chloride is sourced from PubChem (CID 139633642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).