4-[2-butoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]sulfonylbutanoic acid

C22H36O5S — CID 53439952

IUPAC4-[2-butoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]sulfonylbutanoic acid
SMILESCCCCOc1ccc(C(C)(C)CC(C)(C)C)cc1S(=O)(=O)CCCC(=O)O
InChIInChI=1S/C22H36O5S/c1-7-8-13-27-18-12-11-17(22(5,6)16-21(2,3)4)15-19(18)28(25,26)14-9-10-20(23)24/h11-12,15H,7-10,13-14,16H2,1-6H3,(H,23,24)
InChIKeyGTBGEMROQNJPQD-UHFFFAOYSA-N
MW412.59 g/mol
LogP5.22
Rot. Bonds11

About 4-[2-butoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]sulfonylbutanoic acid

4-[2-butoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]sulfonylbutanoic acid (PubChem CID 53439952) has the molecular formula C22H36O5S and a molecular weight of 412.59 g/mol. Its IUPAC name is 4-[2-butoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]sulfonylbutanoic acid.

Molecular Properties

Compound Name4-[2-butoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]sulfonylbutanoic acid
PubChem CID53439952
Molecular FormulaC22H36O5S
Molecular Weight412.59 g/mol
Exact Mass412.23
IUPAC Name4-[2-butoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]sulfonylbutanoic acid
SMILESCCCCOc1ccc(C(C)(C)CC(C)(C)C)cc1S(=O)(=O)CCCC(=O)O
InChIInChI=1S/C22H36O5S/c1-7-8-13-27-18-12-11-17(22(5,6)16-21(2,3)4)15-19(18)28(25,26)14-9-10-20(23)24/h11-12,15H,7-10,13-14,16H2,1-6H3,(H,23,24)
InChIKeyGTBGEMROQNJPQD-UHFFFAOYSA-N
XLogP5.22
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.59
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-octadecoxy-5-(2,4,4-trimethylpentan-2-yl)benzenesulfonamide
CID 19993441
2-methyl-1-octoxy-4-(2,4,4-trimethylpentan-2-yl)benzene
CID 20589144
3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propanoic acid
CID 16778263
ethyl 4-[2-methylsulfonyl-4-(2,4,4-trimethylpentan-2-yl)phenoxy]butanoate;1-methylsulfanyldodecane;methylsulfonylmethane
CID 159536215
12-[2-(3-carboxypropylsulfonyl)phenoxy]dodecanoic acid
CID 18795848
5-(2-methylheptan-2-yl)-2-octoxybenzenesulfonic acid
CID 54274624
12-[2-(3-carboxypropoxy)phenyl]sulfonyldodecanoic acid
CID 18796105
2-[2-butoxy-5-(2-methylheptan-2-yl)phenyl]sulfonylbutanoyl chloride
CID 139633642
sodium 2-[[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]sulfonylamino]ethanesulfinate
CID 23680989
2-(2-butoxyphenyl)sulfonylacetic acid
CID 151568979
4-methoxy-3-pentylsulfonylbenzoic acid
CID 43323245
2-[1-[hydroxy(sulfinato)amino]-2-methylpropyl]-1-octoxy-4-(2,4,4-trimethylpentan-2-yl)benzene
CID 57114329

Frequently Asked Questions

What is the IUPAC name of 4-[2-butoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]sulfonylbutanoic acid?
The IUPAC name of 4-[2-butoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]sulfonylbutanoic acid (CID 53439952) is 4-[2-butoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]sulfonylbutanoic acid.
What is the SMILES notation for 4-[2-butoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]sulfonylbutanoic acid?
The canonical SMILES for 4-[2-butoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]sulfonylbutanoic acid is CCCCOc1ccc(C(C)(C)CC(C)(C)C)cc1S(=O)(=O)CCCC(=O)O.
What is the InChIKey of 4-[2-butoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]sulfonylbutanoic acid?
The InChIKey is GTBGEMROQNJPQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O5S/c1-7-8-13-27-18-12-11-17(22(5,6)16-21(2,3)4)15-19(18)28(25,26)14-9-10-20(23)24/h11-12,15H,7-10,13-14,16H2,1-6H3,(H,23,24).
What are the key properties of 4-[2-butoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]sulfonylbutanoic acid?
4-[2-butoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]sulfonylbutanoic acid has a molecular weight of 412.59 g/mol, XLogP of 5.22, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-butoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]sulfonylbutanoic acid is sourced from PubChem (CID 53439952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).