tert-butyl 4-(chlorosulfonylmethyl)azepane-1-carboxylate

C12H22ClNO4S — CID 122164066

IUPACtert-butyl 4-(chlorosulfonylmethyl)azepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(CS(=O)(=O)Cl)CC1
InChIInChI=1S/C12H22ClNO4S/c1-12(2,3)18-11(15)14-7-4-5-10(6-8-14)9-19(13,16)17/h10H,4-9H2,1-3H3
InChIKeyWILWNVQOKSGXME-UHFFFAOYSA-N
MW311.83 g/mol
LogP2.59
Rot. Bonds2

About tert-butyl 4-(chlorosulfonylmethyl)azepane-1-carboxylate

tert-butyl 4-(chlorosulfonylmethyl)azepane-1-carboxylate (PubChem CID 122164066) has the molecular formula C12H22ClNO4S and a molecular weight of 311.83 g/mol. Its IUPAC name is tert-butyl 4-(chlorosulfonylmethyl)azepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(chlorosulfonylmethyl)azepane-1-carboxylate
PubChem CID122164066
Molecular FormulaC12H22ClNO4S
Molecular Weight311.83 g/mol
Exact Mass311.10
IUPAC Nametert-butyl 4-(chlorosulfonylmethyl)azepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(CS(=O)(=O)Cl)CC1
InChIInChI=1S/C12H22ClNO4S/c1-12(2,3)18-11(15)14-7-4-5-10(6-8-14)9-19(13,16)17/h10H,4-9H2,1-3H3
InChIKeyWILWNVQOKSGXME-UHFFFAOYSA-N
XLogP2.59
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.83
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(chlorosulfonylmethyl)azepane-1-carboxylate?
The IUPAC name of tert-butyl 4-(chlorosulfonylmethyl)azepane-1-carboxylate (CID 122164066) is tert-butyl 4-(chlorosulfonylmethyl)azepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(chlorosulfonylmethyl)azepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-(chlorosulfonylmethyl)azepane-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(CS(=O)(=O)Cl)CC1.
What is the InChIKey of tert-butyl 4-(chlorosulfonylmethyl)azepane-1-carboxylate?
The InChIKey is WILWNVQOKSGXME-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22ClNO4S/c1-12(2,3)18-11(15)14-7-4-5-10(6-8-14)9-19(13,16)17/h10H,4-9H2,1-3H3.
What are the key properties of tert-butyl 4-(chlorosulfonylmethyl)azepane-1-carboxylate?
tert-butyl 4-(chlorosulfonylmethyl)azepane-1-carboxylate has a molecular weight of 311.83 g/mol, XLogP of 2.59, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(chlorosulfonylmethyl)azepane-1-carboxylate is sourced from PubChem (CID 122164066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).