3-(2-octylphenyl)pentan-3-yl hydrogen sulfite

C19H32O3S — CID 141324855

IUPAC3-(2-octylphenyl)pentan-3-yl hydrogen sulfite
SMILESCCCCCCCCc1ccccc1C(CC)(CC)OS(=O)O
InChIInChI=1S/C19H32O3S/c1-4-7-8-9-10-11-14-17-15-12-13-16-18(17)19(5-2,6-3)22-23(20)21/h12-13,15-16H,4-11,14H2,1-3H3,(H,20,21)
InChIKeyCKKZXLFNUWUQBH-UHFFFAOYSA-N
MW340.53 g/mol
LogP5.76
Rot. Bonds12

About 3-(2-octylphenyl)pentan-3-yl hydrogen sulfite

3-(2-octylphenyl)pentan-3-yl hydrogen sulfite (PubChem CID 141324855) has the molecular formula C19H32O3S and a molecular weight of 340.53 g/mol. Its IUPAC name is 3-(2-octylphenyl)pentan-3-yl hydrogen sulfite.

Molecular Properties

Compound Name3-(2-octylphenyl)pentan-3-yl hydrogen sulfite
PubChem CID141324855
Molecular FormulaC19H32O3S
Molecular Weight340.53 g/mol
Exact Mass340.21
IUPAC Name3-(2-octylphenyl)pentan-3-yl hydrogen sulfite
SMILESCCCCCCCCc1ccccc1C(CC)(CC)OS(=O)O
InChIInChI=1S/C19H32O3S/c1-4-7-8-9-10-11-14-17-15-12-13-16-18(17)19(5-2,6-3)22-23(20)21/h12-13,15-16H,4-11,14H2,1-3H3,(H,20,21)
InChIKeyCKKZXLFNUWUQBH-UHFFFAOYSA-N
XLogP5.76
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.53
LogP ≤ 55.76
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-octylphenyl) hydrogen sulfite
CID 21399380
1-(3-chloropentan-3-yl)-2-tetradecylbenzene
CID 172561947
tetrakis(9-(2-octylphenyl)heptadecan-9-yl carbonate);tin(4+)
CID 161311688
2-dodecylbenzenesulfinic acid
CID 15610301
1-(2-bromopropan-2-yl)-2-undecylbenzene
CID 166519006
1-(2-bromopropan-2-yl)-2-tetradecylbenzene
CID 141042240
2-[2-(2-decylphenyl)butan-2-yl]phenol
CID 67178533
1-(2-chloropropan-2-yl)-2-dodecylbenzene
CID 22556238
1-hexadecyl-2-pentylbenzene
CID 53438584
1,2-di(nonadecyl)benzene
CID 101289987
1-nonyl-2-pentylbenzene
CID 54050070
1-dodecyl-2-hexylbenzene
CID 19371073

Frequently Asked Questions

What is the IUPAC name of 3-(2-octylphenyl)pentan-3-yl hydrogen sulfite?
The IUPAC name of 3-(2-octylphenyl)pentan-3-yl hydrogen sulfite (CID 141324855) is 3-(2-octylphenyl)pentan-3-yl hydrogen sulfite.
What is the SMILES notation for 3-(2-octylphenyl)pentan-3-yl hydrogen sulfite?
The canonical SMILES for 3-(2-octylphenyl)pentan-3-yl hydrogen sulfite is CCCCCCCCc1ccccc1C(CC)(CC)OS(=O)O.
What is the InChIKey of 3-(2-octylphenyl)pentan-3-yl hydrogen sulfite?
The InChIKey is CKKZXLFNUWUQBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O3S/c1-4-7-8-9-10-11-14-17-15-12-13-16-18(17)19(5-2,6-3)22-23(20)21/h12-13,15-16H,4-11,14H2,1-3H3,(H,20,21).
What are the key properties of 3-(2-octylphenyl)pentan-3-yl hydrogen sulfite?
3-(2-octylphenyl)pentan-3-yl hydrogen sulfite has a molecular weight of 340.53 g/mol, XLogP of 5.76, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-octylphenyl)pentan-3-yl hydrogen sulfite is sourced from PubChem (CID 141324855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).