diphenyl 4-methylbenzene-1,3-disulfonate

C19H16O6S2 — CID 163451445

IUPACdiphenyl 4-methylbenzene-1,3-disulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccccc2)cc1S(=O)(=O)Oc1ccccc1
InChIInChI=1S/C19H16O6S2/c1-15-12-13-18(26(20,21)24-16-8-4-2-5-9-16)14-19(15)27(22,23)25-17-10-6-3-7-11-17/h2-14H,1H3
InChIKeyBGYHYOXOVFBUKD-UHFFFAOYSA-N
MW404.47 g/mol
LogP3.53
Rot. Bonds6

About diphenyl 4-methylbenzene-1,3-disulfonate

diphenyl 4-methylbenzene-1,3-disulfonate (PubChem CID 163451445) has the molecular formula C19H16O6S2 and a molecular weight of 404.47 g/mol. Its IUPAC name is diphenyl 4-methylbenzene-1,3-disulfonate.

Molecular Properties

Compound Namediphenyl 4-methylbenzene-1,3-disulfonate
PubChem CID163451445
Molecular FormulaC19H16O6S2
Molecular Weight404.47 g/mol
Exact Mass404.04
IUPAC Namediphenyl 4-methylbenzene-1,3-disulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccccc2)cc1S(=O)(=O)Oc1ccccc1
InChIInChI=1S/C19H16O6S2/c1-15-12-13-18(26(20,21)24-16-8-4-2-5-9-16)14-19(15)27(22,23)25-17-10-6-3-7-11-17/h2-14H,1H3
InChIKeyBGYHYOXOVFBUKD-UHFFFAOYSA-N
XLogP3.53
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 53.53
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

phenyl 2-methyl-5-nitrobenzenesulfonate
CID 2268936
phenyl 3-azido-4-methylbenzenesulfonate
CID 169326062
phenyl 4-methyl-3-pyrrolidin-1-ylbenzenesulfonate
CID 168514685
phenyl 3-methyl-4-propan-2-yloxybenzenesulfonate
CID 39617741
phenyl 5-(1,3-dioxoisoindol-2-yl)-2-methylbenzenesulfonate
CID 168518780
phenyl 3-(2,2-dicyanoethenylamino)-4-methylbenzenesulfonate
CID 168544232
phenyl 9-methylcarbazole-3-sulfonate
CID 134956453
(4-phenoxyphenyl) 2-chloro-5-methylsulfonylbenzenesulfonate
CID 35294249
phenyl 3-amino-4-(ethylamino)benzenesulfonate
CID 23463543
phenyl 2-iodo-4-methylbenzenesulfonate
CID 174840201
phenyl 5-[(2-cyanoacetyl)amino]-2-methylbenzenesulfonate
CID 168523061
phenyl 2-methoxy-5-methylbenzenesulfonate
CID 166600539

Frequently Asked Questions

What is the IUPAC name of diphenyl 4-methylbenzene-1,3-disulfonate?
The IUPAC name of diphenyl 4-methylbenzene-1,3-disulfonate (CID 163451445) is diphenyl 4-methylbenzene-1,3-disulfonate.
What is the SMILES notation for diphenyl 4-methylbenzene-1,3-disulfonate?
The canonical SMILES for diphenyl 4-methylbenzene-1,3-disulfonate is Cc1ccc(S(=O)(=O)Oc2ccccc2)cc1S(=O)(=O)Oc1ccccc1.
What is the InChIKey of diphenyl 4-methylbenzene-1,3-disulfonate?
The InChIKey is BGYHYOXOVFBUKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O6S2/c1-15-12-13-18(26(20,21)24-16-8-4-2-5-9-16)14-19(15)27(22,23)25-17-10-6-3-7-11-17/h2-14H,1H3.
What are the key properties of diphenyl 4-methylbenzene-1,3-disulfonate?
diphenyl 4-methylbenzene-1,3-disulfonate has a molecular weight of 404.47 g/mol, XLogP of 3.53, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diphenyl 4-methylbenzene-1,3-disulfonate is sourced from PubChem (CID 163451445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).