1-butoxy-4-cyclopropylsulfonylbenzene

C13H18O3S — CID 170120338

IUPAC1-butoxy-4-cyclopropylsulfonylbenzene
SMILESCCCCOc1ccc(S(=O)(=O)C2CC2)cc1
InChIInChI=1S/C13H18O3S/c1-2-3-10-16-11-4-6-12(7-5-11)17(14,15)13-8-9-13/h4-7,13H,2-3,8-10H2,1H3
InChIKeyDSPLJDKIUCBYIQ-UHFFFAOYSA-N
MW254.35 g/mol
LogP2.80
Rot. Bonds6

About 1-butoxy-4-cyclopropylsulfonylbenzene

1-butoxy-4-cyclopropylsulfonylbenzene (PubChem CID 170120338) has the molecular formula C13H18O3S and a molecular weight of 254.35 g/mol. Its IUPAC name is 1-butoxy-4-cyclopropylsulfonylbenzene.

Molecular Properties

Compound Name1-butoxy-4-cyclopropylsulfonylbenzene
PubChem CID170120338
Molecular FormulaC13H18O3S
Molecular Weight254.35 g/mol
Exact Mass254.10
IUPAC Name1-butoxy-4-cyclopropylsulfonylbenzene
SMILESCCCCOc1ccc(S(=O)(=O)C2CC2)cc1
InChIInChI=1S/C13H18O3S/c1-2-3-10-16-11-4-6-12(7-5-11)17(14,15)13-8-9-13/h4-7,13H,2-3,8-10H2,1H3
InChIKeyDSPLJDKIUCBYIQ-UHFFFAOYSA-N
XLogP2.80
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 52.80
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-(4-ethoxyphenyl)sulfonylpiperidine
CID 18538560
4-(4-ethoxyphenyl)sulfonylpiperidine;hydrochloride
CID 18538559
1-dodecoxy-4-[(4-dodecoxyphenyl)sulfonylmethylsulfonyl]benzene
CID 23437512
4-(4-butoxyphenyl)sulfonyl-1-(3-phenoxypropyl)piperidine-2-carboxylic acid
CID 54511086
sodium 4-undecoxybenzenesulfonate
CID 139816425
3-(4-ethoxyphenyl)sulfonylpyrrolidine
CID 82299275
4-[4-(2-cyclohexylethoxy)phenyl]sulfonylpiperidine
CID 59862389
1-(4-pentoxyphenyl)sulfonylpiperidin-4-amine
CID 119959192
ethyl 4-(4-butoxyphenyl)sulfonyl-1-(2-phenoxyethyl)piperidine-2-carboxylate
CID 70114463
4-(4-butoxyphenyl)sulfonyl-2-[iodo(phenyl)methyl]piperidine-1-carboxylic acid;hydroxylamine
CID 70132928
(2,5-dioxopyrrol-1-yl) 4-butoxybenzenesulfonate
CID 139975703
1-butoxy-4-prop-2-ynylsulfonylbenzene
CID 82368851

Frequently Asked Questions

What is the IUPAC name of 1-butoxy-4-cyclopropylsulfonylbenzene?
The IUPAC name of 1-butoxy-4-cyclopropylsulfonylbenzene (CID 170120338) is 1-butoxy-4-cyclopropylsulfonylbenzene.
What is the SMILES notation for 1-butoxy-4-cyclopropylsulfonylbenzene?
The canonical SMILES for 1-butoxy-4-cyclopropylsulfonylbenzene is CCCCOc1ccc(S(=O)(=O)C2CC2)cc1.
What is the InChIKey of 1-butoxy-4-cyclopropylsulfonylbenzene?
The InChIKey is DSPLJDKIUCBYIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3S/c1-2-3-10-16-11-4-6-12(7-5-11)17(14,15)13-8-9-13/h4-7,13H,2-3,8-10H2,1H3.
What are the key properties of 1-butoxy-4-cyclopropylsulfonylbenzene?
1-butoxy-4-cyclopropylsulfonylbenzene has a molecular weight of 254.35 g/mol, XLogP of 2.80, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-4-cyclopropylsulfonylbenzene is sourced from PubChem (CID 170120338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).