(2-octylphenyl) hydrogen sulfite

C14H22O3S — CID 21399380

IUPAC(2-octylphenyl) hydrogen sulfite
SMILESCCCCCCCCc1ccccc1OS(=O)O
InChIInChI=1S/C14H22O3S/c1-2-3-4-5-6-7-10-13-11-8-9-12-14(13)17-18(15)16/h8-9,11-12H,2-7,10H2,1H3,(H,15,16)
InChIKeyFCGWUGDQAKSMRW-UHFFFAOYSA-N
MW270.39 g/mol
LogP4.11
Rot. Bonds9

About (2-octylphenyl) hydrogen sulfite

(2-octylphenyl) hydrogen sulfite (PubChem CID 21399380) has the molecular formula C14H22O3S and a molecular weight of 270.39 g/mol. Its IUPAC name is (2-octylphenyl) hydrogen sulfite.

Molecular Properties

Compound Name(2-octylphenyl) hydrogen sulfite
PubChem CID21399380
Molecular FormulaC14H22O3S
Molecular Weight270.39 g/mol
Exact Mass270.13
IUPAC Name(2-octylphenyl) hydrogen sulfite
SMILESCCCCCCCCc1ccccc1OS(=O)O
InChIInChI=1S/C14H22O3S/c1-2-3-4-5-6-7-10-13-11-8-9-12-14(13)17-18(15)16/h8-9,11-12H,2-7,10H2,1H3,(H,15,16)
InChIKeyFCGWUGDQAKSMRW-UHFFFAOYSA-N
XLogP4.11
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.39
LogP ≤ 54.11
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

(2-propylphenyl) hydrogen sulfite
CID 141345430
[2,3,4-tri(nonyl)phenyl] hydrogen sulfite
CID 154149359
(2-heptylphenyl) formate
CID 141284661
(2-octylnaphthalen-1-yl) hydrogen sulfite
CID 155147504
1-methoxy-2-tetradecylbenzene
CID 69169530
2-dodecylbenzenesulfinic acid
CID 15610301
hydroxy-(2-octylphenoxy)-oxophosphanium
CID 67546682
(2-hexylphenyl) propanoate
CID 173224312
hydroxy-(2-nonylphenoxy)-oxosilane
CID 67915956
bis(2-hexylphenyl) hydrogen phosphate
CID 14671068
azane;1-nonyl-2-(2-nonylphenoxy)benzene;sulfuric acid
CID 172996794
(2-ethylphenyl) (2-heptylphenyl) carbonate
CID 67179908

Frequently Asked Questions

What is the IUPAC name of (2-octylphenyl) hydrogen sulfite?
The IUPAC name of (2-octylphenyl) hydrogen sulfite (CID 21399380) is (2-octylphenyl) hydrogen sulfite.
What is the SMILES notation for (2-octylphenyl) hydrogen sulfite?
The canonical SMILES for (2-octylphenyl) hydrogen sulfite is CCCCCCCCc1ccccc1OS(=O)O.
What is the InChIKey of (2-octylphenyl) hydrogen sulfite?
The InChIKey is FCGWUGDQAKSMRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O3S/c1-2-3-4-5-6-7-10-13-11-8-9-12-14(13)17-18(15)16/h8-9,11-12H,2-7,10H2,1H3,(H,15,16).
What are the key properties of (2-octylphenyl) hydrogen sulfite?
(2-octylphenyl) hydrogen sulfite has a molecular weight of 270.39 g/mol, XLogP of 4.11, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-octylphenyl) hydrogen sulfite is sourced from PubChem (CID 21399380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).