3-(chlorosulfonylmethyl)benzoyl chloride

C8H6Cl2O3S — CID 163930770

IUPAC3-(chlorosulfonylmethyl)benzoyl chloride
SMILESO=C(Cl)c1cccc(CS(=O)(=O)Cl)c1
InChIInChI=1S/C8H6Cl2O3S/c9-8(11)7-3-1-2-6(4-7)5-14(10,12)13/h1-4H,5H2
InChIKeyRIMRAQMFGCLBCA-UHFFFAOYSA-N
MW253.11 g/mol
LogP2.13
Rot. Bonds3

About 3-(chlorosulfonylmethyl)benzoyl chloride

3-(chlorosulfonylmethyl)benzoyl chloride (PubChem CID 163930770) has the molecular formula C8H6Cl2O3S and a molecular weight of 253.11 g/mol. Its IUPAC name is 3-(chlorosulfonylmethyl)benzoyl chloride.

Molecular Properties

Compound Name3-(chlorosulfonylmethyl)benzoyl chloride
PubChem CID163930770
Molecular FormulaC8H6Cl2O3S
Molecular Weight253.11 g/mol
Exact Mass251.94
IUPAC Name3-(chlorosulfonylmethyl)benzoyl chloride
SMILESO=C(Cl)c1cccc(CS(=O)(=O)Cl)c1
InChIInChI=1S/C8H6Cl2O3S/c9-8(11)7-3-1-2-6(4-7)5-14(10,12)13/h1-4H,5H2
InChIKeyRIMRAQMFGCLBCA-UHFFFAOYSA-N
XLogP2.13
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.11
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[3-(chlorosulfonylmethyl)phenyl]methanesulfonyl chloride
CID 18676560
3-(fluoromethyl)benzoyl chloride
CID 88536338
(3-chlorophenyl)methanesulfonyl chloride
CID 2757802
(3-carbonochloridoylphenyl)methylcarbamic acid
CID 174223419
[3-(1-hydroxyethyl)phenyl]methanesulfonyl chloride
CID 117117225
[3-(2-hydroxy-2-methylpropyl)phenyl]methanesulfonyl chloride
CID 117117239
3-(thiophen-2-ylmethyl)benzoyl chloride
CID 175504095
[3-(2,2,2-trifluoroethyl)phenyl]methanesulfonyl chloride
CID 84713401
3-(ethylsulfonylmethyl)benzoic acid
CID 43386055
3-[(dipropylamino)methyl]benzoyl chloride
CID 54263377
3-[3-(3-carbonochloridoylphenyl)phenyl]benzoyl chloride
CID 12023926
sodium (3-methoxycarbonylphenyl)methanesulfonate
CID 112705013

Frequently Asked Questions

What is the IUPAC name of 3-(chlorosulfonylmethyl)benzoyl chloride?
The IUPAC name of 3-(chlorosulfonylmethyl)benzoyl chloride (CID 163930770) is 3-(chlorosulfonylmethyl)benzoyl chloride.
What is the SMILES notation for 3-(chlorosulfonylmethyl)benzoyl chloride?
The canonical SMILES for 3-(chlorosulfonylmethyl)benzoyl chloride is O=C(Cl)c1cccc(CS(=O)(=O)Cl)c1.
What is the InChIKey of 3-(chlorosulfonylmethyl)benzoyl chloride?
The InChIKey is RIMRAQMFGCLBCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6Cl2O3S/c9-8(11)7-3-1-2-6(4-7)5-14(10,12)13/h1-4H,5H2.
What are the key properties of 3-(chlorosulfonylmethyl)benzoyl chloride?
3-(chlorosulfonylmethyl)benzoyl chloride has a molecular weight of 253.11 g/mol, XLogP of 2.13, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chlorosulfonylmethyl)benzoyl chloride is sourced from PubChem (CID 163930770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).