[3-(benzenesulfonyl)-2-methyldodecan-4-yl] acetate

C21H34O4S — CID 13265392

IUPAC[3-(benzenesulfonyl)-2-methyldodecan-4-yl] acetate
SMILESCCCCCCCCC(OC(C)=O)C(C(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H34O4S/c1-5-6-7-8-9-13-16-20(25-18(4)22)21(17(2)3)26(23,24)19-14-11-10-12-15-19/h10-12,14-15,17,20-21H,5-9,13,16H2,1-4H3
InChIKeyARSCOWHYQPBODM-UHFFFAOYSA-N
MW382.57 g/mol
LogP5.17
Rot. Bonds12

About [3-(benzenesulfonyl)-2-methyldodecan-4-yl] acetate

[3-(benzenesulfonyl)-2-methyldodecan-4-yl] acetate (PubChem CID 13265392) has the molecular formula C21H34O4S and a molecular weight of 382.57 g/mol. Its IUPAC name is [3-(benzenesulfonyl)-2-methyldodecan-4-yl] acetate.

Molecular Properties

Compound Name[3-(benzenesulfonyl)-2-methyldodecan-4-yl] acetate
PubChem CID13265392
Molecular FormulaC21H34O4S
Molecular Weight382.57 g/mol
Exact Mass382.22
IUPAC Name[3-(benzenesulfonyl)-2-methyldodecan-4-yl] acetate
SMILESCCCCCCCCC(OC(C)=O)C(C(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H34O4S/c1-5-6-7-8-9-13-16-20(25-18(4)22)21(17(2)3)26(23,24)19-14-11-10-12-15-19/h10-12,14-15,17,20-21H,5-9,13,16H2,1-4H3
InChIKeyARSCOWHYQPBODM-UHFFFAOYSA-N
XLogP5.17
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.57
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Sulfone, 2-acetoxypropyl phenyl
CID 538760
(3S,4R,5R)-3-(benzenesulfonyl)-4-(2-oct-7-enoxyethyl)-5-propyloxolan-2-one
CID 44580280
(3S,4R,5R)-3-(benzenesulfonyl)-4-(2-oct-7-enoxyethyl)-3-prop-2-enyl-5-propyloxolan-2-one
CID 44580281
(3S,4R,5R)-3-(benzenesulfonyl)-3,4-bis(prop-2-enyl)-5-propyloxolan-2-one
CID 11739536
2-Octoxyethylsulfonylbenzene
CID 44377556
(3S,4R,5R)-3-(benzenesulfonyl)-3-but-3-enyl-4-prop-2-enyl-5-propyloxolan-2-one
CID 44580244
(3R,3aS,7aS)-7a-(benzenesulfonyl)-3-propyl-3,3a,4,7-tetrahydro-2-benzofuran-1-one
CID 44580245
(3R,3aR,8aS)-8a-(benzenesulfonyl)-3-propyl-3a,4,7,8-tetrahydro-3H-cyclohepta[c]furan-1-one
CID 44580279
(1R,11Z,14S,17R)-14-(benzenesulfonyl)-17-propyl-4,16-dioxabicyclo[12.3.0]heptadec-11-en-15-one
CID 44580282
(Phenylthio)acetic acid, octyl ester
CID 531629
(Phenylthio)acetic acid, dodecyl ester
CID 531632
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecyl 4,4-difluoro-2-methyl-4-(phenylsulfonyl)butanoate
CID 163297679

Frequently Asked Questions

What is the IUPAC name of [3-(benzenesulfonyl)-2-methyldodecan-4-yl] acetate?
The IUPAC name of [3-(benzenesulfonyl)-2-methyldodecan-4-yl] acetate (CID 13265392) is [3-(benzenesulfonyl)-2-methyldodecan-4-yl] acetate.
What is the SMILES notation for [3-(benzenesulfonyl)-2-methyldodecan-4-yl] acetate?
The canonical SMILES for [3-(benzenesulfonyl)-2-methyldodecan-4-yl] acetate is CCCCCCCCC(OC(C)=O)C(C(C)C)S(=O)(=O)c1ccccc1.
What is the InChIKey of [3-(benzenesulfonyl)-2-methyldodecan-4-yl] acetate?
The InChIKey is ARSCOWHYQPBODM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O4S/c1-5-6-7-8-9-13-16-20(25-18(4)22)21(17(2)3)26(23,24)19-14-11-10-12-15-19/h10-12,14-15,17,20-21H,5-9,13,16H2,1-4H3.
What are the key properties of [3-(benzenesulfonyl)-2-methyldodecan-4-yl] acetate?
[3-(benzenesulfonyl)-2-methyldodecan-4-yl] acetate has a molecular weight of 382.57 g/mol, XLogP of 5.17, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(benzenesulfonyl)-2-methyldodecan-4-yl] acetate is sourced from PubChem (CID 13265392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).