4-methylpentyl N-chlorosulfonylcarbamate

C7H14ClNO4S — CID 116519944

IUPAC4-methylpentyl N-chlorosulfonylcarbamate
SMILESCC(C)CCCOC(=O)NS(=O)(=O)Cl
InChIInChI=1S/C7H14ClNO4S/c1-6(2)4-3-5-13-7(10)9-14(8,11)12/h6H,3-5H2,1-2H3,(H,9,10)
InChIKeyPCQLLCJFLDVPIW-UHFFFAOYSA-N
MW243.71 g/mol
LogP1.63
Rot. Bonds5

About 4-methylpentyl N-chlorosulfonylcarbamate

4-methylpentyl N-chlorosulfonylcarbamate (PubChem CID 116519944) has the molecular formula C7H14ClNO4S and a molecular weight of 243.71 g/mol. Its IUPAC name is 4-methylpentyl N-chlorosulfonylcarbamate.

Molecular Properties

Compound Name4-methylpentyl N-chlorosulfonylcarbamate
PubChem CID116519944
Molecular FormulaC7H14ClNO4S
Molecular Weight243.71 g/mol
Exact Mass243.03
IUPAC Name4-methylpentyl N-chlorosulfonylcarbamate
SMILESCC(C)CCCOC(=O)NS(=O)(=O)Cl
InChIInChI=1S/C7H14ClNO4S/c1-6(2)4-3-5-13-7(10)9-14(8,11)12/h6H,3-5H2,1-2H3,(H,9,10)
InChIKeyPCQLLCJFLDVPIW-UHFFFAOYSA-N
XLogP1.63
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.71
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

butyl N-chlorosulfonylcarbamate
CID 55279204
4-methylpentyl carbonate
CID 19420106
bis(4-methylpentyl) oxalate
CID 6420411
8-methylnonyl N-aminocarbamate
CID 151869472
4-methylpentyl 2-(butoxycarbonylamino)acetate
CID 6422769
4-methylpentyl 2-(2,2,2-trichloroethoxycarbonylamino)acetate
CID 6425234
4-methylpentyl 2-(methoxycarbonylamino)-4-methylpentanoate
CID 6423220
butyl N-(butoxycarbonylsulfamoyl)carbamate
CID 71414094
6-methylheptyl N-[2,6-di(propan-2-yl)phenoxy]sulfonylcarbamate
CID 101053505
prop-2-enyl N-chlorosulfonylcarbamate
CID 55279199
bis(6-methylheptyl) propanedioate
CID 141192474
bis(4-methylpentyl) heptadecanedioate
CID 87117081

Frequently Asked Questions

What is the IUPAC name of 4-methylpentyl N-chlorosulfonylcarbamate?
The IUPAC name of 4-methylpentyl N-chlorosulfonylcarbamate (CID 116519944) is 4-methylpentyl N-chlorosulfonylcarbamate.
What is the SMILES notation for 4-methylpentyl N-chlorosulfonylcarbamate?
The canonical SMILES for 4-methylpentyl N-chlorosulfonylcarbamate is CC(C)CCCOC(=O)NS(=O)(=O)Cl.
What is the InChIKey of 4-methylpentyl N-chlorosulfonylcarbamate?
The InChIKey is PCQLLCJFLDVPIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14ClNO4S/c1-6(2)4-3-5-13-7(10)9-14(8,11)12/h6H,3-5H2,1-2H3,(H,9,10).
What are the key properties of 4-methylpentyl N-chlorosulfonylcarbamate?
4-methylpentyl N-chlorosulfonylcarbamate has a molecular weight of 243.71 g/mol, XLogP of 1.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpentyl N-chlorosulfonylcarbamate is sourced from PubChem (CID 116519944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).