(3-methylbenzoyl)oxysulfonyl 3-methylbenzoate

C16H14O6S — CID 87155978

IUPAC(3-methylbenzoyl)oxysulfonyl 3-methylbenzoate
SMILESCc1cccc(C(=O)OS(=O)(=O)OC(=O)c2cccc(C)c2)c1
InChIInChI=1S/C16H14O6S/c1-11-5-3-7-13(9-11)15(17)21-23(19,20)22-16(18)14-8-4-6-12(2)10-14/h3-10H,1-2H3
InChIKeyMOAWVDZGXGROGX-UHFFFAOYSA-N
MW334.35 g/mol
LogP2.56
Rot. Bonds4

About (3-methylbenzoyl)oxysulfonyl 3-methylbenzoate

(3-methylbenzoyl)oxysulfonyl 3-methylbenzoate (PubChem CID 87155978) has the molecular formula C16H14O6S and a molecular weight of 334.35 g/mol. Its IUPAC name is (3-methylbenzoyl)oxysulfonyl 3-methylbenzoate.

Molecular Properties

Compound Name(3-methylbenzoyl)oxysulfonyl 3-methylbenzoate
PubChem CID87155978
Molecular FormulaC16H14O6S
Molecular Weight334.35 g/mol
Exact Mass334.05
IUPAC Name(3-methylbenzoyl)oxysulfonyl 3-methylbenzoate
SMILESCc1cccc(C(=O)OS(=O)(=O)OC(=O)c2cccc(C)c2)c1
InChIInChI=1S/C16H14O6S/c1-11-5-3-7-13(9-11)15(17)21-23(19,20)22-16(18)14-8-4-6-12(2)10-14/h3-10H,1-2H3
InChIKeyMOAWVDZGXGROGX-UHFFFAOYSA-N
XLogP2.56
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.35
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3-methylbenzoyl)oxyethyl 3-methylbenzoate
CID 23185550
(3-methylbenzoyl) 3-methylbenzenecarboperoxoate;1,2-xylene
CID 175518678
hydroxymethyl 3-methylbenzoate
CID 54320661
bis(3-methylphenyl)methanone
CID 17848
butanoyl 3-methylbenzoate
CID 174819018
3-methylbenzoic acid
CID 7418
(3-methylbenzoyl)azanium
CID 153183849
(2,5-dihydroxypyrrol-1-yl) 3-methylbenzoate
CID 90708966
methylaminomethyl 3-methylbenzoate
CID 143511413
3-methylbenzenecarboselenoic Se-acid
CID 166513879
(2,4-dichloronaphthalen-1-yl) 3-methylbenzoate
CID 91710398
(3-methylbenzoyl) naphthalene-1-carboxylate
CID 87635030

Frequently Asked Questions

What is the IUPAC name of (3-methylbenzoyl)oxysulfonyl 3-methylbenzoate?
The IUPAC name of (3-methylbenzoyl)oxysulfonyl 3-methylbenzoate (CID 87155978) is (3-methylbenzoyl)oxysulfonyl 3-methylbenzoate.
What is the SMILES notation for (3-methylbenzoyl)oxysulfonyl 3-methylbenzoate?
The canonical SMILES for (3-methylbenzoyl)oxysulfonyl 3-methylbenzoate is Cc1cccc(C(=O)OS(=O)(=O)OC(=O)c2cccc(C)c2)c1.
What is the InChIKey of (3-methylbenzoyl)oxysulfonyl 3-methylbenzoate?
The InChIKey is MOAWVDZGXGROGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O6S/c1-11-5-3-7-13(9-11)15(17)21-23(19,20)22-16(18)14-8-4-6-12(2)10-14/h3-10H,1-2H3.
What are the key properties of (3-methylbenzoyl)oxysulfonyl 3-methylbenzoate?
(3-methylbenzoyl)oxysulfonyl 3-methylbenzoate has a molecular weight of 334.35 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylbenzoyl)oxysulfonyl 3-methylbenzoate is sourced from PubChem (CID 87155978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).