(1-chlorosulfonyl-3-methylbutan-2-yl)carbamic acid

C6H12ClNO4S — CID 18694097

IUPAC(1-chlorosulfonyl-3-methylbutan-2-yl)carbamic acid
SMILESCC(C)C(CS(=O)(=O)Cl)NC(=O)O
InChIInChI=1S/C6H12ClNO4S/c1-4(2)5(8-6(9)10)3-13(7,11)12/h4-5,8H,3H2,1-2H3,(H,9,10)
InChIKeyKWBAAYALJRZEQK-UHFFFAOYSA-N
MW229.69 g/mol
LogP0.85
Rot. Bonds4

About (1-chlorosulfonyl-3-methylbutan-2-yl)carbamic acid

(1-chlorosulfonyl-3-methylbutan-2-yl)carbamic acid (PubChem CID 18694097) has the molecular formula C6H12ClNO4S and a molecular weight of 229.69 g/mol. Its IUPAC name is (1-chlorosulfonyl-3-methylbutan-2-yl)carbamic acid.

Molecular Properties

Compound Name(1-chlorosulfonyl-3-methylbutan-2-yl)carbamic acid
PubChem CID18694097
Molecular FormulaC6H12ClNO4S
Molecular Weight229.69 g/mol
Exact Mass229.02
IUPAC Name(1-chlorosulfonyl-3-methylbutan-2-yl)carbamic acid
SMILESCC(C)C(CS(=O)(=O)Cl)NC(=O)O
InChIInChI=1S/C6H12ClNO4S/c1-4(2)5(8-6(9)10)3-13(7,11)12/h4-5,8H,3H2,1-2H3,(H,9,10)
InChIKeyKWBAAYALJRZEQK-UHFFFAOYSA-N
XLogP0.85
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.69
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1-chlorosulfonyl-3-methylbutan-2-yl)carbamic acid?
The IUPAC name of (1-chlorosulfonyl-3-methylbutan-2-yl)carbamic acid (CID 18694097) is (1-chlorosulfonyl-3-methylbutan-2-yl)carbamic acid.
What is the SMILES notation for (1-chlorosulfonyl-3-methylbutan-2-yl)carbamic acid?
The canonical SMILES for (1-chlorosulfonyl-3-methylbutan-2-yl)carbamic acid is CC(C)C(CS(=O)(=O)Cl)NC(=O)O.
What is the InChIKey of (1-chlorosulfonyl-3-methylbutan-2-yl)carbamic acid?
The InChIKey is KWBAAYALJRZEQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12ClNO4S/c1-4(2)5(8-6(9)10)3-13(7,11)12/h4-5,8H,3H2,1-2H3,(H,9,10).
What are the key properties of (1-chlorosulfonyl-3-methylbutan-2-yl)carbamic acid?
(1-chlorosulfonyl-3-methylbutan-2-yl)carbamic acid has a molecular weight of 229.69 g/mol, XLogP of 0.85, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-chlorosulfonyl-3-methylbutan-2-yl)carbamic acid is sourced from PubChem (CID 18694097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).