1-butoxy-3-(7-propan-2-ylsulfonylheptyl)benzene

C20H34O3S — CID 161332451

IUPAC1-butoxy-3-(7-propan-2-ylsulfonylheptyl)benzene
SMILESCCCCOc1cccc(CCCCCCCS(=O)(=O)C(C)C)c1
InChIInChI=1S/C20H34O3S/c1-4-5-15-23-20-14-11-13-19(17-20)12-9-7-6-8-10-16-24(21,22)18(2)3/h11,13-14,17-18H,4-10,12,15-16H2,1-3H3
InChIKeyIOJODXRBQOJFTO-UHFFFAOYSA-N
MW354.56 g/mol
LogP5.18
Rot. Bonds13

About 1-butoxy-3-(7-propan-2-ylsulfonylheptyl)benzene

1-butoxy-3-(7-propan-2-ylsulfonylheptyl)benzene (PubChem CID 161332451) has the molecular formula C20H34O3S and a molecular weight of 354.56 g/mol. Its IUPAC name is 1-butoxy-3-(7-propan-2-ylsulfonylheptyl)benzene.

Molecular Properties

Compound Name1-butoxy-3-(7-propan-2-ylsulfonylheptyl)benzene
PubChem CID161332451
Molecular FormulaC20H34O3S
Molecular Weight354.56 g/mol
Exact Mass354.22
IUPAC Name1-butoxy-3-(7-propan-2-ylsulfonylheptyl)benzene
SMILESCCCCOc1cccc(CCCCCCCS(=O)(=O)C(C)C)c1
InChIInChI=1S/C20H34O3S/c1-4-5-15-23-20-14-11-13-19(17-20)12-9-7-6-8-10-16-24(21,22)18(2)3/h11,13-14,17-18H,4-10,12,15-16H2,1-3H3
InChIKeyIOJODXRBQOJFTO-UHFFFAOYSA-N
XLogP5.18
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.56
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(3-pentadecylphenoxy)butanamide
CID 22354511
1-hexyl-3-propan-2-yloxybenzene
CID 159994008
(2R)-1-(3-butoxyphenyl)propan-2-amine
CID 171719991
ethene;2-methyl-8-(3-propoxyphenyl)octan-3-one
CID 155707588
2-(3-octoxyphenyl)ethanol
CID 141227544
1-butyl-3-(3-propoxypropoxy)benzene
CID 54569777
1-methoxy-3-nonadecylbenzene
CID 154507578
7-(3-propoxyphenyl)heptan-3-one
CID 157062342
1-(6-chloro-2-methylhexoxy)-3-pentadecylbenzene
CID 54090557
4-[6-[3-(8-oxo-7-propanoyldecoxy)phenyl]hexyl]heptane-3,5-dione
CID 3007329
bis(1-butyl-3-ethylbenzene);1-butyl-3-propoxybenzene;bis(1-butyl-3-propylbenzene);1,3-dibutylbenzene;1,3-dipropylbenzene;bis(1-ethyl-3-propoxybenzene);bis(1-propoxy-3-propylbenzene)
CID 161427356
ethane;6-(3-propoxyphenyl)hexan-2-one
CID 157048681

Frequently Asked Questions

What is the IUPAC name of 1-butoxy-3-(7-propan-2-ylsulfonylheptyl)benzene?
The IUPAC name of 1-butoxy-3-(7-propan-2-ylsulfonylheptyl)benzene (CID 161332451) is 1-butoxy-3-(7-propan-2-ylsulfonylheptyl)benzene.
What is the SMILES notation for 1-butoxy-3-(7-propan-2-ylsulfonylheptyl)benzene?
The canonical SMILES for 1-butoxy-3-(7-propan-2-ylsulfonylheptyl)benzene is CCCCOc1cccc(CCCCCCCS(=O)(=O)C(C)C)c1.
What is the InChIKey of 1-butoxy-3-(7-propan-2-ylsulfonylheptyl)benzene?
The InChIKey is IOJODXRBQOJFTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O3S/c1-4-5-15-23-20-14-11-13-19(17-20)12-9-7-6-8-10-16-24(21,22)18(2)3/h11,13-14,17-18H,4-10,12,15-16H2,1-3H3.
What are the key properties of 1-butoxy-3-(7-propan-2-ylsulfonylheptyl)benzene?
1-butoxy-3-(7-propan-2-ylsulfonylheptyl)benzene has a molecular weight of 354.56 g/mol, XLogP of 5.18, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-3-(7-propan-2-ylsulfonylheptyl)benzene is sourced from PubChem (CID 161332451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).