3-(tert-butylsulfonylmethyl)benzenesulfonyl chloride

C11H15ClO4S2 — CID 63995083

IUPAC3-(tert-butylsulfonylmethyl)benzenesulfonyl chloride
SMILESCC(C)(C)S(=O)(=O)Cc1cccc(S(=O)(=O)Cl)c1
InChIInChI=1S/C11H15ClO4S2/c1-11(2,3)17(13,14)8-9-5-4-6-10(7-9)18(12,15)16/h4-7H,8H2,1-3H3
InChIKeyIQNPRATZBOTWED-UHFFFAOYSA-N
MW310.82 g/mol
LogP2.33
Rot. Bonds3

About 3-(tert-butylsulfonylmethyl)benzenesulfonyl chloride

3-(tert-butylsulfonylmethyl)benzenesulfonyl chloride (PubChem CID 63995083) has the molecular formula C11H15ClO4S2 and a molecular weight of 310.82 g/mol. Its IUPAC name is 3-(tert-butylsulfonylmethyl)benzenesulfonyl chloride.

Molecular Properties

Compound Name3-(tert-butylsulfonylmethyl)benzenesulfonyl chloride
PubChem CID63995083
Molecular FormulaC11H15ClO4S2
Molecular Weight310.82 g/mol
Exact Mass310.01
IUPAC Name3-(tert-butylsulfonylmethyl)benzenesulfonyl chloride
SMILESCC(C)(C)S(=O)(=O)Cc1cccc(S(=O)(=O)Cl)c1
InChIInChI=1S/C11H15ClO4S2/c1-11(2,3)17(13,14)8-9-5-4-6-10(7-9)18(12,15)16/h4-7H,8H2,1-3H3
InChIKeyIQNPRATZBOTWED-UHFFFAOYSA-N
XLogP2.33
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.82
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(diethylaminomethyl)benzenesulfonyl chloride
CID 43363694
3-(3-phenylpropyl)benzenesulfonyl chloride
CID 55128748
tert-butyl N-[(3-chlorosulfonylphenyl)methyl]carbamate
CID 130114902
[4-(tert-butylsulfonylmethyl)phenyl]boronic acid
CID 165352341
1-tert-butylsulfonyl-3-(2,2-dimethylpropyl)benzene
CID 166779231
[3-(chlorosulfonylmethyl)phenyl]methanesulfonyl chloride
CID 18676560
[3-(tert-butylsulfonimidoyl)phenyl]methanol
CID 177053209
[3-(2-hydroxy-2-methylpropyl)phenyl]methanesulfonyl chloride
CID 117117239
4-amino-N-[3-(tert-butylsulfonylmethyl)phenyl]butanamide
CID 119324076
methyl (2S)-3-(3-chlorosulfonylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 153372579
methyl 7-(3-chlorosulfonylphenyl)heptanoate
CID 134247439
2-amino-N-[3-(tert-butylsulfonylmethyl)phenyl]-2-(4-methylphenyl)acetamide;hydrochloride
CID 120668464

Frequently Asked Questions

What is the IUPAC name of 3-(tert-butylsulfonylmethyl)benzenesulfonyl chloride?
The IUPAC name of 3-(tert-butylsulfonylmethyl)benzenesulfonyl chloride (CID 63995083) is 3-(tert-butylsulfonylmethyl)benzenesulfonyl chloride.
What is the SMILES notation for 3-(tert-butylsulfonylmethyl)benzenesulfonyl chloride?
The canonical SMILES for 3-(tert-butylsulfonylmethyl)benzenesulfonyl chloride is CC(C)(C)S(=O)(=O)Cc1cccc(S(=O)(=O)Cl)c1.
What is the InChIKey of 3-(tert-butylsulfonylmethyl)benzenesulfonyl chloride?
The InChIKey is IQNPRATZBOTWED-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClO4S2/c1-11(2,3)17(13,14)8-9-5-4-6-10(7-9)18(12,15)16/h4-7H,8H2,1-3H3.
What are the key properties of 3-(tert-butylsulfonylmethyl)benzenesulfonyl chloride?
3-(tert-butylsulfonylmethyl)benzenesulfonyl chloride has a molecular weight of 310.82 g/mol, XLogP of 2.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(tert-butylsulfonylmethyl)benzenesulfonyl chloride is sourced from PubChem (CID 63995083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).