4-hexan-2-yloxy-4-oxobutane-1-sulfinic acid

C10H20O4S — CID 91237080

IUPAC4-hexan-2-yloxy-4-oxobutane-1-sulfinic acid
SMILESCCCCC(C)OC(=O)CCCS(=O)O
InChIInChI=1S/C10H20O4S/c1-3-4-6-9(2)14-10(11)7-5-8-15(12)13/h9H,3-8H2,1-2H3,(H,12,13)
InChIKeyKGCPEXIPKBXGNJ-UHFFFAOYSA-N
MW236.33 g/mol
LogP2.11
Rot. Bonds8

About 4-hexan-2-yloxy-4-oxobutane-1-sulfinic acid

4-hexan-2-yloxy-4-oxobutane-1-sulfinic acid (PubChem CID 91237080) has the molecular formula C10H20O4S and a molecular weight of 236.33 g/mol. Its IUPAC name is 4-hexan-2-yloxy-4-oxobutane-1-sulfinic acid.

Molecular Properties

Compound Name4-hexan-2-yloxy-4-oxobutane-1-sulfinic acid
PubChem CID91237080
Molecular FormulaC10H20O4S
Molecular Weight236.33 g/mol
Exact Mass236.11
IUPAC Name4-hexan-2-yloxy-4-oxobutane-1-sulfinic acid
SMILESCCCCC(C)OC(=O)CCCS(=O)O
InChIInChI=1S/C10H20O4S/c1-3-4-6-9(2)14-10(11)7-5-8-15(12)13/h9H,3-8H2,1-2H3,(H,12,13)
InChIKeyKGCPEXIPKBXGNJ-UHFFFAOYSA-N
XLogP2.11
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.33
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 165051980
CID 165051980
heptadecan-2-yl tetradecanoate
CID 54293612
nonan-2-yl undecanoate
CID 87368690
pentadecan-2-yl icosanoate
CID 162895127
henicosan-2-yl hexadecanoate
CID 87097147
octatriacontan-2-yl dodecanoate
CID 174214599
dioctan-2-yl pentanedioate
CID 71404705
hexan-2-yl 3-sulfanylpropanoate
CID 139997054
hexan-2-yl propanoate
CID 54289868
6-butyldodecan-2-yl octanoate
CID 174595490
pentan-2-yl tetradecanoate
CID 18676710
pentan-2-yl octadecanoate
CID 22644362

Frequently Asked Questions

What is the IUPAC name of 4-hexan-2-yloxy-4-oxobutane-1-sulfinic acid?
The IUPAC name of 4-hexan-2-yloxy-4-oxobutane-1-sulfinic acid (CID 91237080) is 4-hexan-2-yloxy-4-oxobutane-1-sulfinic acid.
What is the SMILES notation for 4-hexan-2-yloxy-4-oxobutane-1-sulfinic acid?
The canonical SMILES for 4-hexan-2-yloxy-4-oxobutane-1-sulfinic acid is CCCCC(C)OC(=O)CCCS(=O)O.
What is the InChIKey of 4-hexan-2-yloxy-4-oxobutane-1-sulfinic acid?
The InChIKey is KGCPEXIPKBXGNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O4S/c1-3-4-6-9(2)14-10(11)7-5-8-15(12)13/h9H,3-8H2,1-2H3,(H,12,13).
What are the key properties of 4-hexan-2-yloxy-4-oxobutane-1-sulfinic acid?
4-hexan-2-yloxy-4-oxobutane-1-sulfinic acid has a molecular weight of 236.33 g/mol, XLogP of 2.11, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexan-2-yloxy-4-oxobutane-1-sulfinic acid is sourced from PubChem (CID 91237080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).