(4-methylsulfonylphenyl) 3-ethylheptanoate

C16H24O4S — CID 89339145

IUPAC(4-methylsulfonylphenyl) 3-ethylheptanoate
SMILESCCCCC(CC)CC(=O)Oc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C16H24O4S/c1-4-6-7-13(5-2)12-16(17)20-14-8-10-15(11-9-14)21(3,18)19/h8-11,13H,4-7,12H2,1-3H3
InChIKeyGFJBGZAAOYXJDT-UHFFFAOYSA-N
MW312.43 g/mol
LogP3.60
Rot. Bonds8

About (4-methylsulfonylphenyl) 3-ethylheptanoate

(4-methylsulfonylphenyl) 3-ethylheptanoate (PubChem CID 89339145) has the molecular formula C16H24O4S and a molecular weight of 312.43 g/mol. Its IUPAC name is (4-methylsulfonylphenyl) 3-ethylheptanoate.

Molecular Properties

Compound Name(4-methylsulfonylphenyl) 3-ethylheptanoate
PubChem CID89339145
Molecular FormulaC16H24O4S
Molecular Weight312.43 g/mol
Exact Mass312.14
IUPAC Name(4-methylsulfonylphenyl) 3-ethylheptanoate
SMILESCCCCC(CC)CC(=O)Oc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C16H24O4S/c1-4-6-7-13(5-2)12-16(17)20-14-8-10-15(11-9-14)21(3,18)19/h8-11,13H,4-7,12H2,1-3H3
InChIKeyGFJBGZAAOYXJDT-UHFFFAOYSA-N
XLogP3.60
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.43
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

phenyl 3-ethylpentadecanoate
CID 70007424
2-ethylhexyl [4-(4-propan-2-yloxyphenyl)sulfonylphenyl] carbonate
CID 18995614
3-ethylheptaneperoxoic acid
CID 54542102
bis(4-methylsulfonylphenyl) carbonate
CID 139898896
4-O-(4-bromophenyl) 1-O-(2-ethylhexyl) butanedioate
CID 91701571
phenyl 3-hydroxyheptanoate
CID 174418768
4-hexanoyloxybenzenesulfonic acid
CID 12010409
5-O-(4-bromophenyl) 1-O-(2-ethylhexyl) pentanedioate
CID 91706056
5-O-(4-acetylphenyl) 1-O-(2-ethylhexyl) pentanedioate
CID 91706049
4-heptacosanoyloxybenzenesulfonic acid
CID 56605558
4-octacosanoyloxybenzenesulfonic acid
CID 56632110
tert-butyl 3-ethylheptanoate
CID 545580

Frequently Asked Questions

What is the IUPAC name of (4-methylsulfonylphenyl) 3-ethylheptanoate?
The IUPAC name of (4-methylsulfonylphenyl) 3-ethylheptanoate (CID 89339145) is (4-methylsulfonylphenyl) 3-ethylheptanoate.
What is the SMILES notation for (4-methylsulfonylphenyl) 3-ethylheptanoate?
The canonical SMILES for (4-methylsulfonylphenyl) 3-ethylheptanoate is CCCCC(CC)CC(=O)Oc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of (4-methylsulfonylphenyl) 3-ethylheptanoate?
The InChIKey is GFJBGZAAOYXJDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O4S/c1-4-6-7-13(5-2)12-16(17)20-14-8-10-15(11-9-14)21(3,18)19/h8-11,13H,4-7,12H2,1-3H3.
What are the key properties of (4-methylsulfonylphenyl) 3-ethylheptanoate?
(4-methylsulfonylphenyl) 3-ethylheptanoate has a molecular weight of 312.43 g/mol, XLogP of 3.60, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylsulfonylphenyl) 3-ethylheptanoate is sourced from PubChem (CID 89339145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).