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

C19H30O4S — CID 134886522

IUPAC[4-(benzenesulfonyl)-2-methyldecan-3-yl] acetate
SMILESCCCCCCC(C(OC(C)=O)C(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H30O4S/c1-5-6-7-11-14-18(19(15(2)3)23-16(4)20)24(21,22)17-12-9-8-10-13-17/h8-10,12-13,15,18-19H,5-7,11,14H2,1-4H3
InChIKeyYWJUSKBPSMRHRY-UHFFFAOYSA-N
MW354.51 g/mol
LogP4.39
Rot. Bonds10

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

[4-(benzenesulfonyl)-2-methyldecan-3-yl] acetate (PubChem CID 134886522) has the molecular formula C19H30O4S and a molecular weight of 354.51 g/mol. Its IUPAC name is [4-(benzenesulfonyl)-2-methyldecan-3-yl] acetate.

Molecular Properties

Compound Name[4-(benzenesulfonyl)-2-methyldecan-3-yl] acetate
PubChem CID134886522
Molecular FormulaC19H30O4S
Molecular Weight354.51 g/mol
Exact Mass354.19
IUPAC Name[4-(benzenesulfonyl)-2-methyldecan-3-yl] acetate
SMILESCCCCCCC(C(OC(C)=O)C(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H30O4S/c1-5-6-7-11-14-18(19(15(2)3)23-16(4)20)24(21,22)17-12-9-8-10-13-17/h8-10,12-13,15,18-19H,5-7,11,14H2,1-4H3
InChIKeyYWJUSKBPSMRHRY-UHFFFAOYSA-N
XLogP4.39
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.51
LogP ≤ 54.39
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)-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
(Phenylthio)acetic acid, octyl ester
CID 531629
(Phenylthio)acetic acid, dodecyl ester
CID 531632
Methyl 11-(phenylsulfonyl)undecanoate
CID 229572
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
11-Phenylsulfanylundecyl acetate
CID 10041835

Frequently Asked Questions

What is the IUPAC name of [4-(benzenesulfonyl)-2-methyldecan-3-yl] acetate?
The IUPAC name of [4-(benzenesulfonyl)-2-methyldecan-3-yl] acetate (CID 134886522) is [4-(benzenesulfonyl)-2-methyldecan-3-yl] acetate.
What is the SMILES notation for [4-(benzenesulfonyl)-2-methyldecan-3-yl] acetate?
The canonical SMILES for [4-(benzenesulfonyl)-2-methyldecan-3-yl] acetate is CCCCCCC(C(OC(C)=O)C(C)C)S(=O)(=O)c1ccccc1.
What is the InChIKey of [4-(benzenesulfonyl)-2-methyldecan-3-yl] acetate?
The InChIKey is YWJUSKBPSMRHRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O4S/c1-5-6-7-11-14-18(19(15(2)3)23-16(4)20)24(21,22)17-12-9-8-10-13-17/h8-10,12-13,15,18-19H,5-7,11,14H2,1-4H3.
What are the key properties of [4-(benzenesulfonyl)-2-methyldecan-3-yl] acetate?
[4-(benzenesulfonyl)-2-methyldecan-3-yl] acetate has a molecular weight of 354.51 g/mol, XLogP of 4.39, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(benzenesulfonyl)-2-methyldecan-3-yl] acetate is sourced from PubChem (CID 134886522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).