(2-ethyl-3-methylphenyl) hydrogen sulfite

C9H12O3S — CID 68928017

IUPAC(2-ethyl-3-methylphenyl) hydrogen sulfite
SMILESCCc1c(C)cccc1OS(=O)O
InChIInChI=1S/C9H12O3S/c1-3-8-7(2)5-4-6-9(8)12-13(10)11/h4-6H,3H2,1-2H3,(H,10,11)
InChIKeyPRBUYDMUZYPXDW-UHFFFAOYSA-N
MW200.26 g/mol
LogP2.07
Rot. Bonds3

About (2-ethyl-3-methylphenyl) hydrogen sulfite

(2-ethyl-3-methylphenyl) hydrogen sulfite (PubChem CID 68928017) has the molecular formula C9H12O3S and a molecular weight of 200.26 g/mol. Its IUPAC name is (2-ethyl-3-methylphenyl) hydrogen sulfite.

Molecular Properties

Compound Name(2-ethyl-3-methylphenyl) hydrogen sulfite
PubChem CID68928017
Molecular FormulaC9H12O3S
Molecular Weight200.26 g/mol
Exact Mass200.05
IUPAC Name(2-ethyl-3-methylphenyl) hydrogen sulfite
SMILESCCc1c(C)cccc1OS(=O)O
InChIInChI=1S/C9H12O3S/c1-3-8-7(2)5-4-6-9(8)12-13(10)11/h4-6H,3H2,1-2H3,(H,10,11)
InChIKeyPRBUYDMUZYPXDW-UHFFFAOYSA-N
XLogP2.07
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.26
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2-ethyl-3-methylphenyl) hydrogen carbonate
CID 57357768
1-(difluoromethoxy)-2-ethyl-3-methylbenzene
CID 118269125
(2-propylphenyl) hydrogen sulfite
CID 141345430
bis(2-ethyl-3-methylphenyl)methanone
CID 141055739
[2,3,4-tri(nonyl)phenyl] hydrogen sulfite
CID 154149359
(2-octylphenyl) hydrogen sulfite
CID 21399380
(8-nitrosonaphthalen-1-yl) hydrogen sulfite
CID 174909507
2-butyl-1-(2-butyl-3-methylphenoxy)-3-methylbenzene
CID 175265756
(2-ethyl-6-methylphenyl)methanol
CID 52987948
bis(2-ethyl-3-methylphenoxy)-dioctylstannane
CID 67501334
(N-acetyloxy-2-ethyl-3-methylanilino) acetate
CID 45108183
(2-ethyl-6-methylphenyl)methylphosphanium bromide
CID 68944646

Frequently Asked Questions

What is the IUPAC name of (2-ethyl-3-methylphenyl) hydrogen sulfite?
The IUPAC name of (2-ethyl-3-methylphenyl) hydrogen sulfite (CID 68928017) is (2-ethyl-3-methylphenyl) hydrogen sulfite.
What is the SMILES notation for (2-ethyl-3-methylphenyl) hydrogen sulfite?
The canonical SMILES for (2-ethyl-3-methylphenyl) hydrogen sulfite is CCc1c(C)cccc1OS(=O)O.
What is the InChIKey of (2-ethyl-3-methylphenyl) hydrogen sulfite?
The InChIKey is PRBUYDMUZYPXDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3S/c1-3-8-7(2)5-4-6-9(8)12-13(10)11/h4-6H,3H2,1-2H3,(H,10,11).
What are the key properties of (2-ethyl-3-methylphenyl) hydrogen sulfite?
(2-ethyl-3-methylphenyl) hydrogen sulfite has a molecular weight of 200.26 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-3-methylphenyl) hydrogen sulfite is sourced from PubChem (CID 68928017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).