4-[[4-[(4-chloro-4-oxobutyl)sulfonylmethyl]phenyl]methylsulfonyl]butanoyl chloride

C16H20Cl2O6S2 — CID 101056141

IUPAC4-[[4-[(4-chloro-4-oxobutyl)sulfonylmethyl]phenyl]methylsulfonyl]butanoyl chloride
SMILESO=C(Cl)CCCS(=O)(=O)Cc1ccc(CS(=O)(=O)CCCC(=O)Cl)cc1
InChIInChI=1S/C16H20Cl2O6S2/c17-15(19)3-1-9-25(21,22)11-13-5-7-14(8-6-13)12-26(23,24)10-2-4-16(18)20/h5-8H,1-4,9-12H2
InChIKeyNJYCRIRWIRBDOR-UHFFFAOYSA-N
MW443.37 g/mol
LogP2.61
Rot. Bonds12

About 4-[[4-[(4-chloro-4-oxobutyl)sulfonylmethyl]phenyl]methylsulfonyl]butanoyl chloride

4-[[4-[(4-chloro-4-oxobutyl)sulfonylmethyl]phenyl]methylsulfonyl]butanoyl chloride (PubChem CID 101056141) has the molecular formula C16H20Cl2O6S2 and a molecular weight of 443.37 g/mol. Its IUPAC name is 4-[[4-[(4-chloro-4-oxobutyl)sulfonylmethyl]phenyl]methylsulfonyl]butanoyl chloride.

Molecular Properties

Compound Name4-[[4-[(4-chloro-4-oxobutyl)sulfonylmethyl]phenyl]methylsulfonyl]butanoyl chloride
PubChem CID101056141
Molecular FormulaC16H20Cl2O6S2
Molecular Weight443.37 g/mol
Exact Mass442.01
IUPAC Name4-[[4-[(4-chloro-4-oxobutyl)sulfonylmethyl]phenyl]methylsulfonyl]butanoyl chloride
SMILESO=C(Cl)CCCS(=O)(=O)Cc1ccc(CS(=O)(=O)CCCC(=O)Cl)cc1
InChIInChI=1S/C16H20Cl2O6S2/c17-15(19)3-1-9-25(21,22)11-13-5-7-14(8-6-13)12-26(23,24)10-2-4-16(18)20/h5-8H,1-4,9-12H2
InChIKeyNJYCRIRWIRBDOR-UHFFFAOYSA-N
XLogP2.61
TPSA102.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.37
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[(4-fluorophenyl)methylsulfonyl]pentanoic acid
CID 82182690
4-(3-hydroxypropylsulfonylmethyl)benzoic acid
CID 82181897
8-benzylsulfonyloctanoic acid
CID 66874848
4-(butylsulfonylmethyl)benzoic acid
CID 43615606
1-(3-bromopropylsulfonylmethyl)-4-chlorobenzene
CID 69170163
4-chloro-4-oxobutane-1-sulfonic acid
CID 57151767
3-[(4-iodophenyl)methylsulfonyl]propanoic acid
CID 65478630
6-[(4-cyanophenyl)methylsulfonyl]hexanoic acid
CID 117097982
1,9-bis(benzylsulfonyl)-4,6-dichlorononan-5-one
CID 141070603
1,4-bis(2-bromoethylsulfonylmethyl)benzene
CID 66588969
4-benzylsulfonylbutan-1-ol
CID 68839757
3-[(3,4-dichlorophenyl)methylsulfonyl]propan-1-ol
CID 82181903

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(4-chloro-4-oxobutyl)sulfonylmethyl]phenyl]methylsulfonyl]butanoyl chloride?
The IUPAC name of 4-[[4-[(4-chloro-4-oxobutyl)sulfonylmethyl]phenyl]methylsulfonyl]butanoyl chloride (CID 101056141) is 4-[[4-[(4-chloro-4-oxobutyl)sulfonylmethyl]phenyl]methylsulfonyl]butanoyl chloride.
What is the SMILES notation for 4-[[4-[(4-chloro-4-oxobutyl)sulfonylmethyl]phenyl]methylsulfonyl]butanoyl chloride?
The canonical SMILES for 4-[[4-[(4-chloro-4-oxobutyl)sulfonylmethyl]phenyl]methylsulfonyl]butanoyl chloride is O=C(Cl)CCCS(=O)(=O)Cc1ccc(CS(=O)(=O)CCCC(=O)Cl)cc1.
What is the InChIKey of 4-[[4-[(4-chloro-4-oxobutyl)sulfonylmethyl]phenyl]methylsulfonyl]butanoyl chloride?
The InChIKey is NJYCRIRWIRBDOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20Cl2O6S2/c17-15(19)3-1-9-25(21,22)11-13-5-7-14(8-6-13)12-26(23,24)10-2-4-16(18)20/h5-8H,1-4,9-12H2.
What are the key properties of 4-[[4-[(4-chloro-4-oxobutyl)sulfonylmethyl]phenyl]methylsulfonyl]butanoyl chloride?
4-[[4-[(4-chloro-4-oxobutyl)sulfonylmethyl]phenyl]methylsulfonyl]butanoyl chloride has a molecular weight of 443.37 g/mol, XLogP of 2.61, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(4-chloro-4-oxobutyl)sulfonylmethyl]phenyl]methylsulfonyl]butanoyl chloride is sourced from PubChem (CID 101056141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).