tert-butyl-(1-chlorocyclopropyl)sulfonylcarbamic acid

C8H14ClNO4S — CID 118044579

IUPACtert-butyl-(1-chlorocyclopropyl)sulfonylcarbamic acid
SMILESCC(C)(C)N(C(=O)O)S(=O)(=O)C1(Cl)CC1
InChIInChI=1S/C8H14ClNO4S/c1-7(2,3)10(6(11)12)15(13,14)8(9)4-5-8/h4-5H2,1-3H3,(H,11,12)
InChIKeyNRTRHBHXZFFBKM-UHFFFAOYSA-N
MW255.72 g/mol
LogP1.82
Rot. Bonds2

About tert-butyl-(1-chlorocyclopropyl)sulfonylcarbamic acid

tert-butyl-(1-chlorocyclopropyl)sulfonylcarbamic acid (PubChem CID 118044579) has the molecular formula C8H14ClNO4S and a molecular weight of 255.72 g/mol. Its IUPAC name is tert-butyl-(1-chlorocyclopropyl)sulfonylcarbamic acid.

Molecular Properties

Compound Nametert-butyl-(1-chlorocyclopropyl)sulfonylcarbamic acid
PubChem CID118044579
Molecular FormulaC8H14ClNO4S
Molecular Weight255.72 g/mol
Exact Mass255.03
IUPAC Nametert-butyl-(1-chlorocyclopropyl)sulfonylcarbamic acid
SMILESCC(C)(C)N(C(=O)O)S(=O)(=O)C1(Cl)CC1
InChIInChI=1S/C8H14ClNO4S/c1-7(2,3)10(6(11)12)15(13,14)8(9)4-5-8/h4-5H2,1-3H3,(H,11,12)
InChIKeyNRTRHBHXZFFBKM-UHFFFAOYSA-N
XLogP1.82
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.72
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(4-amino-1-bicyclo[2.2.1]heptanyl)-tert-butylcarbamic acid
CID 155059785
tert-butyl-[1-(2-hydroxypropan-2-yl)cyclopentyl]carbamic acid
CID 67273047
tert-butyl(oxiran-2-yl)carbamic acid
CID 151051342
[4-(aminomethyl)-1-bicyclo[2.2.2]octanyl]-tert-butylcarbamic acid
CID 162367822
(4-amino-1-methylcyclohexyl)-tert-butylcarbamic acid
CID 66642887
1-tert-butylcyclopropane-1-carboxylic acid
CID 55301234
chlorosulfonyl(methyl)carbamic acid
CID 54460545
2-[tert-butyl(methyl)amino]-2-oxoacetic acid
CID 58147597
cis-(1S,2R)-1,2-dichlorocyclobutane-1,2-dicarboxylic acid
CID 130618268
1-[methyl(propan-2-yl)amino]cyclopropane-1-carboxylic acid
CID 58838583
1-[tert-butyl(methyl)carbamoyl]cyclobutane-1-carboxylic acid
CID 115183835
[1-(4-hydroxypiperidin-4-yl)-2,2-dimethylpropyl]-methylcarbamic acid
CID 175491966

Frequently Asked Questions

What is the IUPAC name of tert-butyl-(1-chlorocyclopropyl)sulfonylcarbamic acid?
The IUPAC name of tert-butyl-(1-chlorocyclopropyl)sulfonylcarbamic acid (CID 118044579) is tert-butyl-(1-chlorocyclopropyl)sulfonylcarbamic acid.
What is the SMILES notation for tert-butyl-(1-chlorocyclopropyl)sulfonylcarbamic acid?
The canonical SMILES for tert-butyl-(1-chlorocyclopropyl)sulfonylcarbamic acid is CC(C)(C)N(C(=O)O)S(=O)(=O)C1(Cl)CC1.
What is the InChIKey of tert-butyl-(1-chlorocyclopropyl)sulfonylcarbamic acid?
The InChIKey is NRTRHBHXZFFBKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14ClNO4S/c1-7(2,3)10(6(11)12)15(13,14)8(9)4-5-8/h4-5H2,1-3H3,(H,11,12).
What are the key properties of tert-butyl-(1-chlorocyclopropyl)sulfonylcarbamic acid?
tert-butyl-(1-chlorocyclopropyl)sulfonylcarbamic acid has a molecular weight of 255.72 g/mol, XLogP of 1.82, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-(1-chlorocyclopropyl)sulfonylcarbamic acid is sourced from PubChem (CID 118044579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).