chlorosulfonyl-[2,6-di(propan-2-yl)phenyl]carbamic acid

C13H18ClNO4S — CID 54218136

IUPACchlorosulfonyl-[2,6-di(propan-2-yl)phenyl]carbamic acid
SMILESCC(C)c1cccc(C(C)C)c1N(C(=O)O)S(=O)(=O)Cl
InChIInChI=1S/C13H18ClNO4S/c1-8(2)10-6-5-7-11(9(3)4)12(10)15(13(16)17)20(14,18)19/h5-9H,1-4H3,(H,16,17)
InChIKeyQAQCYKDJYGNEGK-UHFFFAOYSA-N
MW319.81 g/mol
LogP3.90
Rot. Bonds4

About chlorosulfonyl-[2,6-di(propan-2-yl)phenyl]carbamic acid

chlorosulfonyl-[2,6-di(propan-2-yl)phenyl]carbamic acid (PubChem CID 54218136) has the molecular formula C13H18ClNO4S and a molecular weight of 319.81 g/mol. Its IUPAC name is chlorosulfonyl-[2,6-di(propan-2-yl)phenyl]carbamic acid.

Molecular Properties

Compound Namechlorosulfonyl-[2,6-di(propan-2-yl)phenyl]carbamic acid
PubChem CID54218136
Molecular FormulaC13H18ClNO4S
Molecular Weight319.81 g/mol
Exact Mass319.06
IUPAC Namechlorosulfonyl-[2,6-di(propan-2-yl)phenyl]carbamic acid
SMILESCC(C)c1cccc(C(C)C)c1N(C(=O)O)S(=O)(=O)Cl
InChIInChI=1S/C13H18ClNO4S/c1-8(2)10-6-5-7-11(9(3)4)12(10)15(13(16)17)20(14,18)19/h5-9H,1-4H3,(H,16,17)
InChIKeyQAQCYKDJYGNEGK-UHFFFAOYSA-N
XLogP3.90
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.81
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of chlorosulfonyl-[2,6-di(propan-2-yl)phenyl]carbamic acid?
The IUPAC name of chlorosulfonyl-[2,6-di(propan-2-yl)phenyl]carbamic acid (CID 54218136) is chlorosulfonyl-[2,6-di(propan-2-yl)phenyl]carbamic acid.
What is the SMILES notation for chlorosulfonyl-[2,6-di(propan-2-yl)phenyl]carbamic acid?
The canonical SMILES for chlorosulfonyl-[2,6-di(propan-2-yl)phenyl]carbamic acid is CC(C)c1cccc(C(C)C)c1N(C(=O)O)S(=O)(=O)Cl.
What is the InChIKey of chlorosulfonyl-[2,6-di(propan-2-yl)phenyl]carbamic acid?
The InChIKey is QAQCYKDJYGNEGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO4S/c1-8(2)10-6-5-7-11(9(3)4)12(10)15(13(16)17)20(14,18)19/h5-9H,1-4H3,(H,16,17).
What are the key properties of chlorosulfonyl-[2,6-di(propan-2-yl)phenyl]carbamic acid?
chlorosulfonyl-[2,6-di(propan-2-yl)phenyl]carbamic acid has a molecular weight of 319.81 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for chlorosulfonyl-[2,6-di(propan-2-yl)phenyl]carbamic acid is sourced from PubChem (CID 54218136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).