2-(hydroxymethyl)-2,4,4-trimethylhexane-1-sulfinate

C10H21O3S- — CID 122627621

IUPAC2-(hydroxymethyl)-2,4,4-trimethylhexane-1-sulfinate
SMILESCCC(C)(C)CC(C)(CO)CS(=O)[O-]
InChIInChI=1S/C10H22O3S/c1-5-9(2,3)6-10(4,7-11)8-14(12)13/h11H,5-8H2,1-4H3,(H,12,13)/p-1
InChIKeyCNMQSTYETYIJMN-UHFFFAOYSA-M
MW221.34 g/mol
LogP1.69
Rot. Bonds6

About 2-(hydroxymethyl)-2,4,4-trimethylhexane-1-sulfinate

2-(hydroxymethyl)-2,4,4-trimethylhexane-1-sulfinate (PubChem CID 122627621) has the molecular formula C10H21O3S- and a molecular weight of 221.34 g/mol. Its IUPAC name is 2-(hydroxymethyl)-2,4,4-trimethylhexane-1-sulfinate.

Molecular Properties

Compound Name2-(hydroxymethyl)-2,4,4-trimethylhexane-1-sulfinate
PubChem CID122627621
Molecular FormulaC10H21O3S-
Molecular Weight221.34 g/mol
Exact Mass221.12
IUPAC Name2-(hydroxymethyl)-2,4,4-trimethylhexane-1-sulfinate
SMILESCCC(C)(C)CC(C)(CO)CS(=O)[O-]
InChIInChI=1S/C10H22O3S/c1-5-9(2,3)6-10(4,7-11)8-14(12)13/h11H,5-8H2,1-4H3,(H,12,13)/p-1
InChIKeyCNMQSTYETYIJMN-UHFFFAOYSA-M
XLogP1.69
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.34
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-2,4,4-trimethylhexane-1-sulfinate?
The IUPAC name of 2-(hydroxymethyl)-2,4,4-trimethylhexane-1-sulfinate (CID 122627621) is 2-(hydroxymethyl)-2,4,4-trimethylhexane-1-sulfinate.
What is the SMILES notation for 2-(hydroxymethyl)-2,4,4-trimethylhexane-1-sulfinate?
The canonical SMILES for 2-(hydroxymethyl)-2,4,4-trimethylhexane-1-sulfinate is CCC(C)(C)CC(C)(CO)CS(=O)[O-].
What is the InChIKey of 2-(hydroxymethyl)-2,4,4-trimethylhexane-1-sulfinate?
The InChIKey is CNMQSTYETYIJMN-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H22O3S/c1-5-9(2,3)6-10(4,7-11)8-14(12)13/h11H,5-8H2,1-4H3,(H,12,13)/p-1.
What are the key properties of 2-(hydroxymethyl)-2,4,4-trimethylhexane-1-sulfinate?
2-(hydroxymethyl)-2,4,4-trimethylhexane-1-sulfinate has a molecular weight of 221.34 g/mol, XLogP of 1.69, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-2,4,4-trimethylhexane-1-sulfinate is sourced from PubChem (CID 122627621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).