[4-(benzenesulfonyl)-5-methyl-1-(2-methyl-1,3-dioxolan-2-yl)hexan-3-yl] acetate

C19H28O6S — CID 13265393

IUPAC[4-(benzenesulfonyl)-5-methyl-1-(2-methyl-1,3-dioxolan-2-yl)hexan-3-yl] acetate
SMILESCC(=O)OC(CCC1(C)OCCO1)C(C(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H28O6S/c1-14(2)18(26(21,22)16-8-6-5-7-9-16)17(25-15(3)20)10-11-19(4)23-12-13-24-19/h5-9,14,17-18H,10-13H2,1-4H3
InChIKeyIBTQCUUPYRIGGO-UHFFFAOYSA-N
MW384.49 g/mol
LogP2.96
Rot. Bonds8

About [4-(benzenesulfonyl)-5-methyl-1-(2-methyl-1,3-dioxolan-2-yl)hexan-3-yl] acetate

[4-(benzenesulfonyl)-5-methyl-1-(2-methyl-1,3-dioxolan-2-yl)hexan-3-yl] acetate (PubChem CID 13265393) has the molecular formula C19H28O6S and a molecular weight of 384.49 g/mol. Its IUPAC name is [4-(benzenesulfonyl)-5-methyl-1-(2-methyl-1,3-dioxolan-2-yl)hexan-3-yl] acetate.

Molecular Properties

Compound Name[4-(benzenesulfonyl)-5-methyl-1-(2-methyl-1,3-dioxolan-2-yl)hexan-3-yl] acetate
PubChem CID13265393
Molecular FormulaC19H28O6S
Molecular Weight384.49 g/mol
Exact Mass384.16
IUPAC Name[4-(benzenesulfonyl)-5-methyl-1-(2-methyl-1,3-dioxolan-2-yl)hexan-3-yl] acetate
SMILESCC(=O)OC(CCC1(C)OCCO1)C(C(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H28O6S/c1-14(2)18(26(21,22)16-8-6-5-7-9-16)17(25-15(3)20)10-11-19(4)23-12-13-24-19/h5-9,14,17-18H,10-13H2,1-4H3
InChIKeyIBTQCUUPYRIGGO-UHFFFAOYSA-N
XLogP2.96
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.49
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3S,4R,5R)-3-(benzenesulfonyl)-3,4-bis(prop-2-enyl)-5-propyloxolan-2-one
CID 11739536
(3S,4R,5R)-3-(benzenesulfonyl)-3-but-3-enyl-4-prop-2-enyl-5-propyloxolan-2-one
CID 44580244
13-[3-(Benzenesulfonyl)-2-methylpropyl]-oxacyclotridecan-2-one
CID 20456628
(2S)-6-[1-(benzenesulfonyl)-2-methylpropan-2-yl]-2-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]-3,4-dihydro-2H-pyran
CID 11327296
(4R)-4-[(2S)-1-(benzenesulfonyl)propan-2-yl]-2,2-dimethyl-1,3-dioxolane
CID 11832967
[3-(Benzenesulfonyl)-2-methyldodecan-4-yl] acetate
CID 13265392
[4-(Benzenesulfonyl)-2-methyl-6-(oxan-2-yloxy)pentadec-2-en-5-yl] acetate
CID 13265394
4-(Benzenesulfonyl)-5-(2-methylpropyl)oxolan-2-one
CID 13865190
(5R)-5-[2-(benzenesulfonyl)ethyl]-2,2,4,4-tetramethyl-1,3-dioxolane
CID 15161471
Ethyl 2-[2-(benzenesulfonyl)ethyl]octanoate
CID 53235972
(E,6R)-9-(benzenesulfonyl)-10-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyldec-3-ene-2,8-dione
CID 71578776
(5R)-2-(benzenesulfonyl)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methyloct-7-en-3-one
CID 102189637

Frequently Asked Questions

What is the IUPAC name of [4-(benzenesulfonyl)-5-methyl-1-(2-methyl-1,3-dioxolan-2-yl)hexan-3-yl] acetate?
The IUPAC name of [4-(benzenesulfonyl)-5-methyl-1-(2-methyl-1,3-dioxolan-2-yl)hexan-3-yl] acetate (CID 13265393) is [4-(benzenesulfonyl)-5-methyl-1-(2-methyl-1,3-dioxolan-2-yl)hexan-3-yl] acetate.
What is the SMILES notation for [4-(benzenesulfonyl)-5-methyl-1-(2-methyl-1,3-dioxolan-2-yl)hexan-3-yl] acetate?
The canonical SMILES for [4-(benzenesulfonyl)-5-methyl-1-(2-methyl-1,3-dioxolan-2-yl)hexan-3-yl] acetate is CC(=O)OC(CCC1(C)OCCO1)C(C(C)C)S(=O)(=O)c1ccccc1.
What is the InChIKey of [4-(benzenesulfonyl)-5-methyl-1-(2-methyl-1,3-dioxolan-2-yl)hexan-3-yl] acetate?
The InChIKey is IBTQCUUPYRIGGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O6S/c1-14(2)18(26(21,22)16-8-6-5-7-9-16)17(25-15(3)20)10-11-19(4)23-12-13-24-19/h5-9,14,17-18H,10-13H2,1-4H3.
What are the key properties of [4-(benzenesulfonyl)-5-methyl-1-(2-methyl-1,3-dioxolan-2-yl)hexan-3-yl] acetate?
[4-(benzenesulfonyl)-5-methyl-1-(2-methyl-1,3-dioxolan-2-yl)hexan-3-yl] acetate has a molecular weight of 384.49 g/mol, XLogP of 2.96, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(benzenesulfonyl)-5-methyl-1-(2-methyl-1,3-dioxolan-2-yl)hexan-3-yl] acetate is sourced from PubChem (CID 13265393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).