6-(4-butylphenoxy)hexane-1-sulfonyl chloride

C16H25ClO3S — CID 115493524

IUPAC6-(4-butylphenoxy)hexane-1-sulfonyl chloride
SMILESCCCCc1ccc(OCCCCCCS(=O)(=O)Cl)cc1
InChIInChI=1S/C16H25ClO3S/c1-2-3-8-15-9-11-16(12-10-15)20-13-6-4-5-7-14-21(17,18)19/h9-12H,2-8,13-14H2,1H3
InChIKeyUHPKKUHFGYPPBO-UHFFFAOYSA-N
MW332.89 g/mol
LogP4.54
Rot. Bonds11

About 6-(4-butylphenoxy)hexane-1-sulfonyl chloride

6-(4-butylphenoxy)hexane-1-sulfonyl chloride (PubChem CID 115493524) has the molecular formula C16H25ClO3S and a molecular weight of 332.89 g/mol. Its IUPAC name is 6-(4-butylphenoxy)hexane-1-sulfonyl chloride.

Molecular Properties

Compound Name6-(4-butylphenoxy)hexane-1-sulfonyl chloride
PubChem CID115493524
Molecular FormulaC16H25ClO3S
Molecular Weight332.89 g/mol
Exact Mass332.12
IUPAC Name6-(4-butylphenoxy)hexane-1-sulfonyl chloride
SMILESCCCCc1ccc(OCCCCCCS(=O)(=O)Cl)cc1
InChIInChI=1S/C16H25ClO3S/c1-2-3-8-15-9-11-16(12-10-15)20-13-6-4-5-7-14-21(17,18)19/h9-12H,2-8,13-14H2,1H3
InChIKeyUHPKKUHFGYPPBO-UHFFFAOYSA-N
XLogP4.54
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.89
LogP ≤ 54.54
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

3-(4-ethoxyphenyl)propane-1-sulfonyl chloride
CID 98790103
1-butyl-4-(4-chlorobutoxy)benzene
CID 115492522
1-hexoxy-4-pentylbenzene
CID 54277450
5-(4-butylphenoxy)pentan-1-ol
CID 113322723
4-[2-[2-[2-[2-[2-[2-[2-[2-[2-(4-nonylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butane-1-sulfonic acid
CID 161490776
1-nonoxy-4-propylbenzene
CID 118632119
sodium 2-(4-octylphenoxy)ethanesulfonate
CID 22947527
(4-butylphenyl)-[4-[6-[4-[(4-butylphenyl)diazenyl]phenoxy]hexoxy]phenyl]diazene
CID 101048958
1-(4-bromobutoxy)-4-butylbenzene
CID 67807255
3-(4-butoxyphenyl)propyl methanesulfonate
CID 19688447
2-(4-octylphenoxy)ethyl ethanesulfonate
CID 57186582
3-(4-hexadecoxyphenyl)propan-1-amine
CID 170867453

Frequently Asked Questions

What is the IUPAC name of 6-(4-butylphenoxy)hexane-1-sulfonyl chloride?
The IUPAC name of 6-(4-butylphenoxy)hexane-1-sulfonyl chloride (CID 115493524) is 6-(4-butylphenoxy)hexane-1-sulfonyl chloride.
What is the SMILES notation for 6-(4-butylphenoxy)hexane-1-sulfonyl chloride?
The canonical SMILES for 6-(4-butylphenoxy)hexane-1-sulfonyl chloride is CCCCc1ccc(OCCCCCCS(=O)(=O)Cl)cc1.
What is the InChIKey of 6-(4-butylphenoxy)hexane-1-sulfonyl chloride?
The InChIKey is UHPKKUHFGYPPBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClO3S/c1-2-3-8-15-9-11-16(12-10-15)20-13-6-4-5-7-14-21(17,18)19/h9-12H,2-8,13-14H2,1H3.
What are the key properties of 6-(4-butylphenoxy)hexane-1-sulfonyl chloride?
6-(4-butylphenoxy)hexane-1-sulfonyl chloride has a molecular weight of 332.89 g/mol, XLogP of 4.54, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-butylphenoxy)hexane-1-sulfonyl chloride is sourced from PubChem (CID 115493524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).