benzenesulfonyl chloride;1-(benzenesulfonyl)-2,4-dimethylbenzene;1,3-xylene

C28H29ClO4S2 — CID 158247145

IUPACbenzenesulfonyl chloride;1-(benzenesulfonyl)-2,4-dimethylbenzene;1,3-xylene
SMILESCc1ccc(S(=O)(=O)c2ccccc2)c(C)c1.Cc1cccc(C)c1.O=S(=O)(Cl)c1ccccc1
InChIInChI=1S/C14H14O2S.C8H10.C6H5ClO2S/c1-11-8-9-14(12(2)10-11)17(15,16)13-6-4-3-5-7-13;1-7-4-3-5-8(2)6-7;7-10(8,9)6-4-2-1-3-5-6/h3-10H,1-2H3;3-6H,1-2H3;1-5H
InChIKeyGGGIYIRTVKYUQZ-UHFFFAOYSA-N
MW529.12 g/mol
LogP7.05
Rot. Bonds3

About benzenesulfonyl chloride;1-(benzenesulfonyl)-2,4-dimethylbenzene;1,3-xylene

benzenesulfonyl chloride;1-(benzenesulfonyl)-2,4-dimethylbenzene;1,3-xylene (PubChem CID 158247145) has the molecular formula C28H29ClO4S2 and a molecular weight of 529.12 g/mol. Its IUPAC name is benzenesulfonyl chloride;1-(benzenesulfonyl)-2,4-dimethylbenzene;1,3-xylene.

Molecular Properties

Compound Namebenzenesulfonyl chloride;1-(benzenesulfonyl)-2,4-dimethylbenzene;1,3-xylene
PubChem CID158247145
Molecular FormulaC28H29ClO4S2
Molecular Weight529.12 g/mol
Exact Mass528.12
IUPAC Namebenzenesulfonyl chloride;1-(benzenesulfonyl)-2,4-dimethylbenzene;1,3-xylene
SMILESCc1ccc(S(=O)(=O)c2ccccc2)c(C)c1.Cc1cccc(C)c1.O=S(=O)(Cl)c1ccccc1
InChIInChI=1S/C14H14O2S.C8H10.C6H5ClO2S/c1-11-8-9-14(12(2)10-11)17(15,16)13-6-4-3-5-7-13;1-7-4-3-5-8(2)6-7;7-10(8,9)6-4-2-1-3-5-6/h3-10H,1-2H3;3-6H,1-2H3;1-5H
InChIKeyGGGIYIRTVKYUQZ-UHFFFAOYSA-N
XLogP7.05
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.12
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzenesulfonyl chloride;1-(benzenesulfonyl)-2,4-dimethylbenzene;1,3-xylene?
The IUPAC name of benzenesulfonyl chloride;1-(benzenesulfonyl)-2,4-dimethylbenzene;1,3-xylene (CID 158247145) is benzenesulfonyl chloride;1-(benzenesulfonyl)-2,4-dimethylbenzene;1,3-xylene.
What is the SMILES notation for benzenesulfonyl chloride;1-(benzenesulfonyl)-2,4-dimethylbenzene;1,3-xylene?
The canonical SMILES for benzenesulfonyl chloride;1-(benzenesulfonyl)-2,4-dimethylbenzene;1,3-xylene is Cc1ccc(S(=O)(=O)c2ccccc2)c(C)c1.Cc1cccc(C)c1.O=S(=O)(Cl)c1ccccc1.
What is the InChIKey of benzenesulfonyl chloride;1-(benzenesulfonyl)-2,4-dimethylbenzene;1,3-xylene?
The InChIKey is GGGIYIRTVKYUQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O2S.C8H10.C6H5ClO2S/c1-11-8-9-14(12(2)10-11)17(15,16)13-6-4-3-5-7-13;1-7-4-3-5-8(2)6-7;7-10(8,9)6-4-2-1-3-5-6/h3-10H,1-2H3;3-6H,1-2H3;1-5H.
What are the key properties of benzenesulfonyl chloride;1-(benzenesulfonyl)-2,4-dimethylbenzene;1,3-xylene?
benzenesulfonyl chloride;1-(benzenesulfonyl)-2,4-dimethylbenzene;1,3-xylene has a molecular weight of 529.12 g/mol, XLogP of 7.05, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzenesulfonyl chloride;1-(benzenesulfonyl)-2,4-dimethylbenzene;1,3-xylene is sourced from PubChem (CID 158247145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).