1-but-3-enylsulfonyl-4-butoxybenzene

C14H20O3S — CID 23466721

IUPAC1-but-3-enylsulfonyl-4-butoxybenzene
SMILESC=CCCS(=O)(=O)c1ccc(OCCCC)cc1
InChIInChI=1S/C14H20O3S/c1-3-5-11-17-13-7-9-14(10-8-13)18(15,16)12-6-4-2/h4,7-10H,2-3,5-6,11-12H2,1H3
InChIKeySCBSMJUQTASYEO-UHFFFAOYSA-N
MW268.38 g/mol
LogP3.22
Rot. Bonds8

About 1-but-3-enylsulfonyl-4-butoxybenzene

1-but-3-enylsulfonyl-4-butoxybenzene (PubChem CID 23466721) has the molecular formula C14H20O3S and a molecular weight of 268.38 g/mol. Its IUPAC name is 1-but-3-enylsulfonyl-4-butoxybenzene.

Molecular Properties

Compound Name1-but-3-enylsulfonyl-4-butoxybenzene
PubChem CID23466721
Molecular FormulaC14H20O3S
Molecular Weight268.38 g/mol
Exact Mass268.11
IUPAC Name1-but-3-enylsulfonyl-4-butoxybenzene
SMILESC=CCCS(=O)(=O)c1ccc(OCCCC)cc1
InChIInChI=1S/C14H20O3S/c1-3-5-11-17-13-7-9-14(10-8-13)18(15,16)12-6-4-2/h4,7-10H,2-3,5-6,11-12H2,1H3
InChIKeySCBSMJUQTASYEO-UHFFFAOYSA-N
XLogP3.22
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-dodecoxy-4-[(4-dodecoxyphenyl)sulfonylmethylsulfonyl]benzene
CID 23437512
4-pentoxy-N-prop-2-enylbenzenesulfonamide
CID 43845618
1-butoxy-4-prop-2-ynylsulfonylbenzene
CID 82368851
N-methyl-2-(4-propylsulfonylphenoxy)ethanamine
CID 55065350
1-butylsulfonyl-4-methoxybenzene
CID 12696371
N-but-3-enyl-N-(4-butoxyphenyl)formamide
CID 101481397
sodium 4-undecoxybenzenesulfonate
CID 139816425
4-[(Z)-octadec-9-enoxy]benzenesulfonic acid
CID 88620500
1-pentylsulfonyl-4-(4-pentylsulfonylphenyl)benzene
CID 160503976
1-butoxy-4-cyclopropylsulfonylbenzene
CID 170120338
4-butoxy-N-pentylbenzenesulfonamide
CID 139844176
1-pentoxy-4-(trifluoromethylsulfonyl)benzene
CID 121373523

Frequently Asked Questions

What is the IUPAC name of 1-but-3-enylsulfonyl-4-butoxybenzene?
The IUPAC name of 1-but-3-enylsulfonyl-4-butoxybenzene (CID 23466721) is 1-but-3-enylsulfonyl-4-butoxybenzene.
What is the SMILES notation for 1-but-3-enylsulfonyl-4-butoxybenzene?
The canonical SMILES for 1-but-3-enylsulfonyl-4-butoxybenzene is C=CCCS(=O)(=O)c1ccc(OCCCC)cc1.
What is the InChIKey of 1-but-3-enylsulfonyl-4-butoxybenzene?
The InChIKey is SCBSMJUQTASYEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3S/c1-3-5-11-17-13-7-9-14(10-8-13)18(15,16)12-6-4-2/h4,7-10H,2-3,5-6,11-12H2,1H3.
What are the key properties of 1-but-3-enylsulfonyl-4-butoxybenzene?
1-but-3-enylsulfonyl-4-butoxybenzene has a molecular weight of 268.38 g/mol, XLogP of 3.22, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-enylsulfonyl-4-butoxybenzene is sourced from PubChem (CID 23466721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).