dimethyl 4,6-di(propan-2-yl)benzene-1,3-disulfonate

C14H22O6S2 — CID 135297196

IUPACdimethyl 4,6-di(propan-2-yl)benzene-1,3-disulfonate
SMILESCOS(=O)(=O)c1cc(S(=O)(=O)OC)c(C(C)C)cc1C(C)C
InChIInChI=1S/C14H22O6S2/c1-9(2)11-7-12(10(3)4)14(22(17,18)20-6)8-13(11)21(15,16)19-5/h7-10H,1-6H3
InChIKeyNFVNZJWINVIBIR-UHFFFAOYSA-N
MW350.46 g/mol
LogP2.60
Rot. Bonds6

About dimethyl 4,6-di(propan-2-yl)benzene-1,3-disulfonate

dimethyl 4,6-di(propan-2-yl)benzene-1,3-disulfonate (PubChem CID 135297196) has the molecular formula C14H22O6S2 and a molecular weight of 350.46 g/mol. Its IUPAC name is dimethyl 4,6-di(propan-2-yl)benzene-1,3-disulfonate.

Molecular Properties

Compound Namedimethyl 4,6-di(propan-2-yl)benzene-1,3-disulfonate
PubChem CID135297196
Molecular FormulaC14H22O6S2
Molecular Weight350.46 g/mol
Exact Mass350.09
IUPAC Namedimethyl 4,6-di(propan-2-yl)benzene-1,3-disulfonate
SMILESCOS(=O)(=O)c1cc(S(=O)(=O)OC)c(C(C)C)cc1C(C)C
InChIInChI=1S/C14H22O6S2/c1-9(2)11-7-12(10(3)4)14(22(17,18)20-6)8-13(11)21(15,16)19-5/h7-10H,1-6H3
InChIKeyNFVNZJWINVIBIR-UHFFFAOYSA-N
XLogP2.60
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

4-methoxy-5-methyl-2-propan-2-ylbenzenesulfonyl chloride
CID 81004564
N-diazo-2,4,5-tri(propan-2-yl)benzenesulfonamide
CID 22263501
5-chloro-2,4-di(propan-2-yl)benzenesulfonamide
CID 21491933
2-methoxy-4-methyl-5-propan-2-ylbenzenesulfonyl chloride
CID 50876030
4-methyl-1-(4-methyl-2-propan-2-ylphenyl)sulfonyl-2-propan-2-ylbenzene
CID 54063332
trimethyl 2-sulfanylbenzene-1,3,5-trisulfonate;zinc
CID 162139474
5-ethylsulfonyl-4-methoxy-2-propan-2-ylphenol
CID 139270330
methyl 4-fluoro-2-methylbenzenesulfonate
CID 117037987
methyl 2,5-dihydroxybenzenesulfonate
CID 139035954
4-(2-methoxypropoxy)-5-methyl-2-propan-2-ylbenzenesulfonyl chloride
CID 113382745
1-(benzenesulfonyl)-2,4-di(propan-2-yl)benzene;sulfuryl dichloride
CID 174560883
sulfuryl dichloride;1,2,3-tri(propan-2-yl)benzene
CID 22723821

Frequently Asked Questions

What is the IUPAC name of dimethyl 4,6-di(propan-2-yl)benzene-1,3-disulfonate?
The IUPAC name of dimethyl 4,6-di(propan-2-yl)benzene-1,3-disulfonate (CID 135297196) is dimethyl 4,6-di(propan-2-yl)benzene-1,3-disulfonate.
What is the SMILES notation for dimethyl 4,6-di(propan-2-yl)benzene-1,3-disulfonate?
The canonical SMILES for dimethyl 4,6-di(propan-2-yl)benzene-1,3-disulfonate is COS(=O)(=O)c1cc(S(=O)(=O)OC)c(C(C)C)cc1C(C)C.
What is the InChIKey of dimethyl 4,6-di(propan-2-yl)benzene-1,3-disulfonate?
The InChIKey is NFVNZJWINVIBIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O6S2/c1-9(2)11-7-12(10(3)4)14(22(17,18)20-6)8-13(11)21(15,16)19-5/h7-10H,1-6H3.
What are the key properties of dimethyl 4,6-di(propan-2-yl)benzene-1,3-disulfonate?
dimethyl 4,6-di(propan-2-yl)benzene-1,3-disulfonate has a molecular weight of 350.46 g/mol, XLogP of 2.60, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4,6-di(propan-2-yl)benzene-1,3-disulfonate is sourced from PubChem (CID 135297196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).