10-methylundecyl hydrogen sulfite

C12H26O3S — CID 175162504

IUPAC10-methylundecyl hydrogen sulfite
SMILESCC(C)CCCCCCCCCOS(=O)O
InChIInChI=1S/C12H26O3S/c1-12(2)10-8-6-4-3-5-7-9-11-15-16(13)14/h12H,3-11H2,1-2H3,(H,13,14)
InChIKeyZUZFEVNKUVBSJH-UHFFFAOYSA-N
MW250.40 g/mol
LogP3.92
Rot. Bonds11

About 10-methylundecyl hydrogen sulfite

10-methylundecyl hydrogen sulfite (PubChem CID 175162504) has the molecular formula C12H26O3S and a molecular weight of 250.40 g/mol. Its IUPAC name is 10-methylundecyl hydrogen sulfite.

Molecular Properties

Compound Name10-methylundecyl hydrogen sulfite
PubChem CID175162504
Molecular FormulaC12H26O3S
Molecular Weight250.40 g/mol
Exact Mass250.16
IUPAC Name10-methylundecyl hydrogen sulfite
SMILESCC(C)CCCCCCCCCOS(=O)O
InChIInChI=1S/C12H26O3S/c1-12(2)10-8-6-4-3-5-7-9-11-15-16(13)14/h12H,3-11H2,1-2H3,(H,13,14)
InChIKeyZUZFEVNKUVBSJH-UHFFFAOYSA-N
XLogP3.92
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.40
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-methylbutyl hydrogen sulfite
CID 22742081
heptadecyl hydrogen sulfite
CID 57062838
12-sulfanyldodecyl hydrogen sulfite
CID 118452913
1-hydroperoxy-6-methylheptane
CID 87470675
bis(8-methylnonyl) carbonate
CID 23302119
bis(14-methylpentadecyl) oxalate
CID 88541014
24-methyl-1-(24-methylpentacosoxy)pentacosane
CID 57087700
16-methylheptadecyl carbamate
CID 175072884
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(8-methylnonoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 139989592
2-[2-[2-[2-[2-(6-methylheptoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 87339200
14-methylpentadecyl carbamate
CID 175375850
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(11-methyldodecoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 100929205

Frequently Asked Questions

What is the IUPAC name of 10-methylundecyl hydrogen sulfite?
The IUPAC name of 10-methylundecyl hydrogen sulfite (CID 175162504) is 10-methylundecyl hydrogen sulfite.
What is the SMILES notation for 10-methylundecyl hydrogen sulfite?
The canonical SMILES for 10-methylundecyl hydrogen sulfite is CC(C)CCCCCCCCCOS(=O)O.
What is the InChIKey of 10-methylundecyl hydrogen sulfite?
The InChIKey is ZUZFEVNKUVBSJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O3S/c1-12(2)10-8-6-4-3-5-7-9-11-15-16(13)14/h12H,3-11H2,1-2H3,(H,13,14).
What are the key properties of 10-methylundecyl hydrogen sulfite?
10-methylundecyl hydrogen sulfite has a molecular weight of 250.40 g/mol, XLogP of 3.92, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-methylundecyl hydrogen sulfite is sourced from PubChem (CID 175162504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).