1-chloro-3-methyl-2-propan-2-ylsulfonylbenzene

C10H13ClO2S — CID 22953615

IUPAC1-chloro-3-methyl-2-propan-2-ylsulfonylbenzene
SMILESCc1cccc(Cl)c1S(=O)(=O)C(C)C
InChIInChI=1S/C10H13ClO2S/c1-7(2)14(12,13)10-8(3)5-4-6-9(10)11/h4-7H,1-3H3
InChIKeyQSTSPQQKUGZXGJ-UHFFFAOYSA-N
MW232.73 g/mol
LogP2.83
Rot. Bonds2

About 1-chloro-3-methyl-2-propan-2-ylsulfonylbenzene

1-chloro-3-methyl-2-propan-2-ylsulfonylbenzene (PubChem CID 22953615) has the molecular formula C10H13ClO2S and a molecular weight of 232.73 g/mol. Its IUPAC name is 1-chloro-3-methyl-2-propan-2-ylsulfonylbenzene.

Molecular Properties

Compound Name1-chloro-3-methyl-2-propan-2-ylsulfonylbenzene
PubChem CID22953615
Molecular FormulaC10H13ClO2S
Molecular Weight232.73 g/mol
Exact Mass232.03
IUPAC Name1-chloro-3-methyl-2-propan-2-ylsulfonylbenzene
SMILESCc1cccc(Cl)c1S(=O)(=O)C(C)C
InChIInChI=1S/C10H13ClO2S/c1-7(2)14(12,13)10-8(3)5-4-6-9(10)11/h4-7H,1-3H3
InChIKeyQSTSPQQKUGZXGJ-UHFFFAOYSA-N
XLogP2.83
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.73
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-methyl-2-propan-2-ylsulfonylbenzene?
The IUPAC name of 1-chloro-3-methyl-2-propan-2-ylsulfonylbenzene (CID 22953615) is 1-chloro-3-methyl-2-propan-2-ylsulfonylbenzene.
What is the SMILES notation for 1-chloro-3-methyl-2-propan-2-ylsulfonylbenzene?
The canonical SMILES for 1-chloro-3-methyl-2-propan-2-ylsulfonylbenzene is Cc1cccc(Cl)c1S(=O)(=O)C(C)C.
What is the InChIKey of 1-chloro-3-methyl-2-propan-2-ylsulfonylbenzene?
The InChIKey is QSTSPQQKUGZXGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClO2S/c1-7(2)14(12,13)10-8(3)5-4-6-9(10)11/h4-7H,1-3H3.
What are the key properties of 1-chloro-3-methyl-2-propan-2-ylsulfonylbenzene?
1-chloro-3-methyl-2-propan-2-ylsulfonylbenzene has a molecular weight of 232.73 g/mol, XLogP of 2.83, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-methyl-2-propan-2-ylsulfonylbenzene is sourced from PubChem (CID 22953615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).