butyl 2-(chlorosulfonylmethyl)-3-methylbutanoate

C10H19ClO4S — CID 142682611

IUPACbutyl 2-(chlorosulfonylmethyl)-3-methylbutanoate
SMILESCCCCOC(=O)C(CS(=O)(=O)Cl)C(C)C
InChIInChI=1S/C10H19ClO4S/c1-4-5-6-15-10(12)9(8(2)3)7-16(11,13)14/h8-9H,4-7H2,1-3H3
InChIKeyJYIBYYZHCFUTIX-UHFFFAOYSA-N
MW270.78 g/mol
LogP2.17
Rot. Bonds7

About butyl 2-(chlorosulfonylmethyl)-3-methylbutanoate

butyl 2-(chlorosulfonylmethyl)-3-methylbutanoate (PubChem CID 142682611) has the molecular formula C10H19ClO4S and a molecular weight of 270.78 g/mol. Its IUPAC name is butyl 2-(chlorosulfonylmethyl)-3-methylbutanoate.

Molecular Properties

Compound Namebutyl 2-(chlorosulfonylmethyl)-3-methylbutanoate
PubChem CID142682611
Molecular FormulaC10H19ClO4S
Molecular Weight270.78 g/mol
Exact Mass270.07
IUPAC Namebutyl 2-(chlorosulfonylmethyl)-3-methylbutanoate
SMILESCCCCOC(=O)C(CS(=O)(=O)Cl)C(C)C
InChIInChI=1S/C10H19ClO4S/c1-4-5-6-15-10(12)9(8(2)3)7-16(11,13)14/h8-9H,4-7H2,1-3H3
InChIKeyJYIBYYZHCFUTIX-UHFFFAOYSA-N
XLogP2.17
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.78
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

pentyl 2-(aminomethyl)-3-methylbutanoate
CID 65218144
3-decoxycarbonyl-4-methylpentanoic acid
CID 134555211
2,3-dimethyl-4-oxo-4-pentoxybutanoic acid
CID 23514768
dibutyl 2-propan-2-yl-3-propylbutanedioate
CID 89106585
hexyl (2S)-2-(butoxycarbonylamino)-3-methylbutanoate
CID 20837340
butyl (2R,3R)-3-hydroxy-2-methylbutanoate
CID 14360080
butyl N-chlorosulfonylcarbamate
CID 55279204
3-(2-ethyl-3-methylbutanoyl)oxypropane-1-sulfonic acid
CID 170212209
butyl (2S)-2-(methoxycarbonylamino)-3-methylbutanoate
CID 131967474
dibutyl 2-propan-2-ylhexadecanedioate
CID 87117361
butyl 2-methylpropanoate;2-methylpropane
CID 157176975
nonyl 2-chloropropanoate
CID 527519

Frequently Asked Questions

What is the IUPAC name of butyl 2-(chlorosulfonylmethyl)-3-methylbutanoate?
The IUPAC name of butyl 2-(chlorosulfonylmethyl)-3-methylbutanoate (CID 142682611) is butyl 2-(chlorosulfonylmethyl)-3-methylbutanoate.
What is the SMILES notation for butyl 2-(chlorosulfonylmethyl)-3-methylbutanoate?
The canonical SMILES for butyl 2-(chlorosulfonylmethyl)-3-methylbutanoate is CCCCOC(=O)C(CS(=O)(=O)Cl)C(C)C.
What is the InChIKey of butyl 2-(chlorosulfonylmethyl)-3-methylbutanoate?
The InChIKey is JYIBYYZHCFUTIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19ClO4S/c1-4-5-6-15-10(12)9(8(2)3)7-16(11,13)14/h8-9H,4-7H2,1-3H3.
What are the key properties of butyl 2-(chlorosulfonylmethyl)-3-methylbutanoate?
butyl 2-(chlorosulfonylmethyl)-3-methylbutanoate has a molecular weight of 270.78 g/mol, XLogP of 2.17, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(chlorosulfonylmethyl)-3-methylbutanoate is sourced from PubChem (CID 142682611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).