3-butan-2-yl-4-(2-propoxyethoxy)benzenesulfonyl chloride

C15H23ClO4S — CID 106451030

IUPAC3-butan-2-yl-4-(2-propoxyethoxy)benzenesulfonyl chloride
SMILESCCCOCCOc1ccc(S(=O)(=O)Cl)cc1C(C)CC
InChIInChI=1S/C15H23ClO4S/c1-4-8-19-9-10-20-15-7-6-13(21(16,17)18)11-14(15)12(3)5-2/h6-7,11-12H,4-5,8-10H2,1-3H3
InChIKeyWYADQQGZFFFPGM-UHFFFAOYSA-N
MW334.87 g/mol
LogP3.93
Rot. Bonds9

About 3-butan-2-yl-4-(2-propoxyethoxy)benzenesulfonyl chloride

3-butan-2-yl-4-(2-propoxyethoxy)benzenesulfonyl chloride (PubChem CID 106451030) has the molecular formula C15H23ClO4S and a molecular weight of 334.87 g/mol. Its IUPAC name is 3-butan-2-yl-4-(2-propoxyethoxy)benzenesulfonyl chloride.

Molecular Properties

Compound Name3-butan-2-yl-4-(2-propoxyethoxy)benzenesulfonyl chloride
PubChem CID106451030
Molecular FormulaC15H23ClO4S
Molecular Weight334.87 g/mol
Exact Mass334.10
IUPAC Name3-butan-2-yl-4-(2-propoxyethoxy)benzenesulfonyl chloride
SMILESCCCOCCOc1ccc(S(=O)(=O)Cl)cc1C(C)CC
InChIInChI=1S/C15H23ClO4S/c1-4-8-19-9-10-20-15-7-6-13(21(16,17)18)11-14(15)12(3)5-2/h6-7,11-12H,4-5,8-10H2,1-3H3
InChIKeyWYADQQGZFFFPGM-UHFFFAOYSA-N
XLogP3.93
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.87
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-butan-2-yl-4-pentoxybenzenesulfonyl chloride
CID 43134446
3-chloro-4-(2-propoxyethoxy)benzenesulfonyl chloride
CID 106450996
3-butan-2-yl-4-methoxybenzenesulfonyl chloride
CID 43134452
3-propan-2-yl-4-(2-propan-2-yloxyethoxy)benzenesulfonyl chloride
CID 61484808
4-(2-ethylsulfonylethoxy)-3-propan-2-ylbenzenesulfonyl chloride
CID 61057681
4-(2-propoxyethoxy)benzenesulfonyl chloride
CID 87522161
4-(2,2-difluoroethoxy)-3-propan-2-ylbenzenesulfonyl chloride
CID 60922524
3-propan-2-yl-4-(2-pyrrolidin-1-ylethoxy)benzenesulfonyl chloride
CID 82913219
3-amino-N-methyl-4-(2-propoxyethoxy)benzenesulfonamide
CID 55234253
4-[3-(methylamino)-3-oxopropoxy]-3-propan-2-ylbenzenesulfonyl chloride
CID 82909574
4-bromo-3-propoxybenzenesulfonyl chloride
CID 50876046
3-butoxy-4-chlorobenzenesulfonyl chloride
CID 50876022

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-4-(2-propoxyethoxy)benzenesulfonyl chloride?
The IUPAC name of 3-butan-2-yl-4-(2-propoxyethoxy)benzenesulfonyl chloride (CID 106451030) is 3-butan-2-yl-4-(2-propoxyethoxy)benzenesulfonyl chloride.
What is the SMILES notation for 3-butan-2-yl-4-(2-propoxyethoxy)benzenesulfonyl chloride?
The canonical SMILES for 3-butan-2-yl-4-(2-propoxyethoxy)benzenesulfonyl chloride is CCCOCCOc1ccc(S(=O)(=O)Cl)cc1C(C)CC.
What is the InChIKey of 3-butan-2-yl-4-(2-propoxyethoxy)benzenesulfonyl chloride?
The InChIKey is WYADQQGZFFFPGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClO4S/c1-4-8-19-9-10-20-15-7-6-13(21(16,17)18)11-14(15)12(3)5-2/h6-7,11-12H,4-5,8-10H2,1-3H3.
What are the key properties of 3-butan-2-yl-4-(2-propoxyethoxy)benzenesulfonyl chloride?
3-butan-2-yl-4-(2-propoxyethoxy)benzenesulfonyl chloride has a molecular weight of 334.87 g/mol, XLogP of 3.93, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-4-(2-propoxyethoxy)benzenesulfonyl chloride is sourced from PubChem (CID 106451030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).