(4-carbonochloridoyl-4-ethylhexyl) methanesulfonate

C10H19ClO4S — CID 56848217

IUPAC(4-carbonochloridoyl-4-ethylhexyl) methanesulfonate
SMILESCCC(CC)(CCCOS(C)(=O)=O)C(=O)Cl
InChIInChI=1S/C10H19ClO4S/c1-4-10(5-2,9(11)12)7-6-8-15-16(3,13)14/h4-8H2,1-3H3
InChIKeyXXKAFHTZXKLYLO-UHFFFAOYSA-N
MW270.78 g/mol
LogP2.31
Rot. Bonds8

About (4-carbonochloridoyl-4-ethylhexyl) methanesulfonate

(4-carbonochloridoyl-4-ethylhexyl) methanesulfonate (PubChem CID 56848217) has the molecular formula C10H19ClO4S and a molecular weight of 270.78 g/mol. Its IUPAC name is (4-carbonochloridoyl-4-ethylhexyl) methanesulfonate.

Molecular Properties

Compound Name(4-carbonochloridoyl-4-ethylhexyl) methanesulfonate
PubChem CID56848217
Molecular FormulaC10H19ClO4S
Molecular Weight270.78 g/mol
Exact Mass270.07
IUPAC Name(4-carbonochloridoyl-4-ethylhexyl) methanesulfonate
SMILESCCC(CC)(CCCOS(C)(=O)=O)C(=O)Cl
InChIInChI=1S/C10H19ClO4S/c1-4-10(5-2,9(11)12)7-6-8-15-16(3,13)14/h4-8H2,1-3H3
InChIKeyXXKAFHTZXKLYLO-UHFFFAOYSA-N
XLogP2.31
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.78
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(3-ethyl-3-hydroxypentyl) methanesulfonate
CID 22272963
chromium;4-methylsulfonyloxybutyl methanesulfonate
CID 174784786
4-methylsulfonyloxybutanoic acid
CID 19373983
methane;pentyl methanesulfonate
CID 158804088
5-hydroxypentyl methanesulfonate
CID 19894604
4,4,5,5,6,6,7,7,7-nonafluoroheptyl methanesulfonate
CID 12016773
ethylsulfonyloxy 3-methylsulfonyloxypropane-1-sulfonate
CID 141029816
ethyl 10-methylsulfonyloxydecanoate
CID 118671452
3-methoxypropyl methanesulfonate
CID 11693963
ethyl (2S)-2-hydroxy-7-methylsulfonyloxy-2-phenylheptanoate
CID 10569466
3-trihydroxysilylpropyl methanesulfonate
CID 164997889
8-ethoxyoctyl methanesulfonate
CID 139711328

Frequently Asked Questions

What is the IUPAC name of (4-carbonochloridoyl-4-ethylhexyl) methanesulfonate?
The IUPAC name of (4-carbonochloridoyl-4-ethylhexyl) methanesulfonate (CID 56848217) is (4-carbonochloridoyl-4-ethylhexyl) methanesulfonate.
What is the SMILES notation for (4-carbonochloridoyl-4-ethylhexyl) methanesulfonate?
The canonical SMILES for (4-carbonochloridoyl-4-ethylhexyl) methanesulfonate is CCC(CC)(CCCOS(C)(=O)=O)C(=O)Cl.
What is the InChIKey of (4-carbonochloridoyl-4-ethylhexyl) methanesulfonate?
The InChIKey is XXKAFHTZXKLYLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19ClO4S/c1-4-10(5-2,9(11)12)7-6-8-15-16(3,13)14/h4-8H2,1-3H3.
What are the key properties of (4-carbonochloridoyl-4-ethylhexyl) methanesulfonate?
(4-carbonochloridoyl-4-ethylhexyl) methanesulfonate has a molecular weight of 270.78 g/mol, XLogP of 2.31, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-carbonochloridoyl-4-ethylhexyl) methanesulfonate is sourced from PubChem (CID 56848217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).