2-dodecylbenzenesulfinic acid

C18H30O2S — CID 15610301

IUPAC2-dodecylbenzenesulfinic acid
SMILESCCCCCCCCCCCCc1ccccc1S(=O)O
InChIInChI=1S/C18H30O2S/c1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16-18(17)21(19)20/h12-13,15-16H,2-11,14H2,1H3,(H,19,20)
InChIKeyZYTLBGZACQWGKA-UHFFFAOYSA-N
MW310.50 g/mol
LogP5.73
Rot. Bonds12

About 2-dodecylbenzenesulfinic acid

2-dodecylbenzenesulfinic acid (PubChem CID 15610301) has the molecular formula C18H30O2S and a molecular weight of 310.50 g/mol. Its IUPAC name is 2-dodecylbenzenesulfinic acid.

Molecular Properties

Compound Name2-dodecylbenzenesulfinic acid
PubChem CID15610301
Molecular FormulaC18H30O2S
Molecular Weight310.50 g/mol
Exact Mass310.20
IUPAC Name2-dodecylbenzenesulfinic acid
SMILESCCCCCCCCCCCCc1ccccc1S(=O)O
InChIInChI=1S/C18H30O2S/c1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16-18(17)21(19)20/h12-13,15-16H,2-11,14H2,1H3,(H,19,20)
InChIKeyZYTLBGZACQWGKA-UHFFFAOYSA-N
XLogP5.73
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.50
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

1-dodecyl-2-hexylbenzene
CID 19371073
1-nonyl-2-pentylbenzene
CID 54050070
1-hexadecyl-2-pentylbenzene
CID 53438584
1,2-di(nonadecyl)benzene
CID 101289987
1,2-di(undecyl)benzene
CID 3019479
carbonic acid;1,2-dihexylbenzene
CID 174444225
carbonic acid;1,2-dioctylbenzene
CID 174715227
(2-octylphenyl) hydrogen sulfite
CID 21399380
CID 174407083
CID 174407083
[bis(2-nonylphenyl)-λ4-sulfanylidene]-dihydroxy-sulfanyl-λ5-phosphane
CID 173067914
1-ethyl-2-henicosylbenzene
CID 141174443
1,2-dihexylbenzene;hydrate
CID 172833093

Frequently Asked Questions

What is the IUPAC name of 2-dodecylbenzenesulfinic acid?
The IUPAC name of 2-dodecylbenzenesulfinic acid (CID 15610301) is 2-dodecylbenzenesulfinic acid.
What is the SMILES notation for 2-dodecylbenzenesulfinic acid?
The canonical SMILES for 2-dodecylbenzenesulfinic acid is CCCCCCCCCCCCc1ccccc1S(=O)O.
What is the InChIKey of 2-dodecylbenzenesulfinic acid?
The InChIKey is ZYTLBGZACQWGKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O2S/c1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16-18(17)21(19)20/h12-13,15-16H,2-11,14H2,1H3,(H,19,20).
What are the key properties of 2-dodecylbenzenesulfinic acid?
2-dodecylbenzenesulfinic acid has a molecular weight of 310.50 g/mol, XLogP of 5.73, 12 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dodecylbenzenesulfinic acid is sourced from PubChem (CID 15610301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).