(3-pentan-3-ylphenyl)methanesulfonyl chloride

C12H17ClO2S — CID 84710323

IUPAC(3-pentan-3-ylphenyl)methanesulfonyl chloride
SMILESCCC(CC)c1cccc(CS(=O)(=O)Cl)c1
InChIInChI=1S/C12H17ClO2S/c1-3-11(4-2)12-7-5-6-10(8-12)9-16(13,14)15/h5-8,11H,3-4,9H2,1-2H3
InChIKeySKEGSMPXSORTJJ-UHFFFAOYSA-N
MW260.79 g/mol
LogP3.66
Rot. Bonds5

About (3-pentan-3-ylphenyl)methanesulfonyl chloride

(3-pentan-3-ylphenyl)methanesulfonyl chloride (PubChem CID 84710323) has the molecular formula C12H17ClO2S and a molecular weight of 260.79 g/mol. Its IUPAC name is (3-pentan-3-ylphenyl)methanesulfonyl chloride.

Molecular Properties

Compound Name(3-pentan-3-ylphenyl)methanesulfonyl chloride
PubChem CID84710323
Molecular FormulaC12H17ClO2S
Molecular Weight260.79 g/mol
Exact Mass260.06
IUPAC Name(3-pentan-3-ylphenyl)methanesulfonyl chloride
SMILESCCC(CC)c1cccc(CS(=O)(=O)Cl)c1
InChIInChI=1S/C12H17ClO2S/c1-3-11(4-2)12-7-5-6-10(8-12)9-16(13,14)15/h5-8,11H,3-4,9H2,1-2H3
InChIKeySKEGSMPXSORTJJ-UHFFFAOYSA-N
XLogP3.66
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.79
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[3-(1-hydroxyethyl)phenyl]methanesulfonyl chloride
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[3-(chlorosulfonylmethyl)phenyl]methanesulfonyl chloride
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[3-(1-methoxyethyl)phenyl]methanesulfonyl chloride
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(3-chlorophenyl)methanesulfonyl chloride
CID 2757802
[3-(diethylamino)phenyl]methanesulfonyl chloride
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(2-pentan-3-ylphenyl)methanesulfonyl chloride
CID 84710322
1-butan-2-yl-3-ethylbenzene
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(3,4-diethylphenyl)methanesulfonyl chloride
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[3-(2-hydroxy-2-methylpropyl)phenyl]methanesulfonyl chloride
CID 117117239
[3-(difluoromethylsulfanyl)phenyl]methanesulfonyl chloride
CID 117434501
3-(chlorosulfonylmethyl)benzoyl chloride
CID 163930770
[3-(2,2,2-trifluoroethyl)phenyl]methanesulfonyl chloride
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Frequently Asked Questions

What is the IUPAC name of (3-pentan-3-ylphenyl)methanesulfonyl chloride?
The IUPAC name of (3-pentan-3-ylphenyl)methanesulfonyl chloride (CID 84710323) is (3-pentan-3-ylphenyl)methanesulfonyl chloride.
What is the SMILES notation for (3-pentan-3-ylphenyl)methanesulfonyl chloride?
The canonical SMILES for (3-pentan-3-ylphenyl)methanesulfonyl chloride is CCC(CC)c1cccc(CS(=O)(=O)Cl)c1.
What is the InChIKey of (3-pentan-3-ylphenyl)methanesulfonyl chloride?
The InChIKey is SKEGSMPXSORTJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClO2S/c1-3-11(4-2)12-7-5-6-10(8-12)9-16(13,14)15/h5-8,11H,3-4,9H2,1-2H3.
What are the key properties of (3-pentan-3-ylphenyl)methanesulfonyl chloride?
(3-pentan-3-ylphenyl)methanesulfonyl chloride has a molecular weight of 260.79 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-pentan-3-ylphenyl)methanesulfonyl chloride is sourced from PubChem (CID 84710323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).