1-(7-tert-butylsulfonylheptyl)-3-(cyclopropylmethoxy)benzene

C21H34O3S — CID 159769567

IUPAC1-(7-tert-butylsulfonylheptyl)-3-(cyclopropylmethoxy)benzene
SMILESCC(C)(C)S(=O)(=O)CCCCCCCc1cccc(OCC2CC2)c1
InChIInChI=1S/C21H34O3S/c1-21(2,3)25(22,23)15-8-6-4-5-7-10-18-11-9-12-20(16-18)24-17-19-13-14-19/h9,11-12,16,19H,4-8,10,13-15,17H2,1-3H3
InChIKeyONMKWQYLDARNCX-UHFFFAOYSA-N
MW366.57 g/mol
LogP5.18
Rot. Bonds11

About 1-(7-tert-butylsulfonylheptyl)-3-(cyclopropylmethoxy)benzene

1-(7-tert-butylsulfonylheptyl)-3-(cyclopropylmethoxy)benzene (PubChem CID 159769567) has the molecular formula C21H34O3S and a molecular weight of 366.57 g/mol. Its IUPAC name is 1-(7-tert-butylsulfonylheptyl)-3-(cyclopropylmethoxy)benzene.

Molecular Properties

Compound Name1-(7-tert-butylsulfonylheptyl)-3-(cyclopropylmethoxy)benzene
PubChem CID159769567
Molecular FormulaC21H34O3S
Molecular Weight366.57 g/mol
Exact Mass366.22
IUPAC Name1-(7-tert-butylsulfonylheptyl)-3-(cyclopropylmethoxy)benzene
SMILESCC(C)(C)S(=O)(=O)CCCCCCCc1cccc(OCC2CC2)c1
InChIInChI=1S/C21H34O3S/c1-21(2,3)25(22,23)15-8-6-4-5-7-10-18-11-9-12-20(16-18)24-17-19-13-14-19/h9,11-12,16,19H,4-8,10,13-15,17H2,1-3H3
InChIKeyONMKWQYLDARNCX-UHFFFAOYSA-N
XLogP5.18
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.57
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

2-[3-(7-tert-butylsulfonylheptyl)phenoxy]acetic acid
CID 158703910
1-(7-tert-butylsulfonylheptyl)-3-chlorobenzene
CID 159161335
3-[3-(cyclopentylmethoxy)phenyl]-N-methylpropan-1-amine
CID 170001159
3-[5-[4-(tert-butylsulfonylmethyl)cyclohexyl]pentyl]aniline
CID 161164676
N-[5-[3-(cyclopropylmethoxy)anilino]pentyl]-2-methylpropane-2-sulfonamide
CID 70939642
4-[4-(7-tert-butylsulfonylheptyl)phenoxy]oxane
CID 158454649
4-(7-tert-butylsulfonylheptyl)-1,2-dichlorobenzene
CID 159702488
2-[3-(cyclopropylmethoxy)phenyl]acetic acid
CID 61398066
1-[2-[3-(cyclopropylmethoxy)phenyl]ethyl]cyclopropan-1-amine
CID 105490106
1-(7-cyclopentylheptoxy)-3-nonylbenzene
CID 173313656
1-butoxy-3-(7-propan-2-ylsulfonylheptyl)benzene
CID 161332451
N-[[3-(cyclopropylmethoxy)phenyl]methyl]hydroxylamine
CID 117283837

Frequently Asked Questions

What is the IUPAC name of 1-(7-tert-butylsulfonylheptyl)-3-(cyclopropylmethoxy)benzene?
The IUPAC name of 1-(7-tert-butylsulfonylheptyl)-3-(cyclopropylmethoxy)benzene (CID 159769567) is 1-(7-tert-butylsulfonylheptyl)-3-(cyclopropylmethoxy)benzene.
What is the SMILES notation for 1-(7-tert-butylsulfonylheptyl)-3-(cyclopropylmethoxy)benzene?
The canonical SMILES for 1-(7-tert-butylsulfonylheptyl)-3-(cyclopropylmethoxy)benzene is CC(C)(C)S(=O)(=O)CCCCCCCc1cccc(OCC2CC2)c1.
What is the InChIKey of 1-(7-tert-butylsulfonylheptyl)-3-(cyclopropylmethoxy)benzene?
The InChIKey is ONMKWQYLDARNCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O3S/c1-21(2,3)25(22,23)15-8-6-4-5-7-10-18-11-9-12-20(16-18)24-17-19-13-14-19/h9,11-12,16,19H,4-8,10,13-15,17H2,1-3H3.
What are the key properties of 1-(7-tert-butylsulfonylheptyl)-3-(cyclopropylmethoxy)benzene?
1-(7-tert-butylsulfonylheptyl)-3-(cyclopropylmethoxy)benzene has a molecular weight of 366.57 g/mol, XLogP of 5.18, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-tert-butylsulfonylheptyl)-3-(cyclopropylmethoxy)benzene is sourced from PubChem (CID 159769567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).