(Z)-3,4-bis(benzenesulfonyl)but-2-en-1-ol

C16H16O5S2 — CID 5389617

IUPAC(Z)-3,4-bis(benzenesulfonyl)but-2-en-1-ol
SMILESO=S(=O)(C/C(=C/CO)S(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C16H16O5S2/c17-12-11-16(23(20,21)15-9-5-2-6-10-15)13-22(18,19)14-7-3-1-4-8-14/h1-11,17H,12-13H2/b16-11-
InChIKeyAIAKDUWZCKEZRU-WJDWOHSUSA-N
MW352.43 g/mol
LogP1.81
Rot. Bonds6

About (Z)-3,4-bis(benzenesulfonyl)but-2-en-1-ol

(Z)-3,4-bis(benzenesulfonyl)but-2-en-1-ol (PubChem CID 5389617) has the molecular formula C16H16O5S2 and a molecular weight of 352.43 g/mol. Its IUPAC name is (Z)-3,4-bis(benzenesulfonyl)but-2-en-1-ol.

Molecular Properties

Compound Name(Z)-3,4-bis(benzenesulfonyl)but-2-en-1-ol
PubChem CID5389617
Molecular FormulaC16H16O5S2
Molecular Weight352.43 g/mol
Exact Mass352.04
IUPAC Name(Z)-3,4-bis(benzenesulfonyl)but-2-en-1-ol
SMILESO=S(=O)(C/C(=C/CO)S(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C16H16O5S2/c17-12-11-16(23(20,21)15-9-5-2-6-10-15)13-22(18,19)14-7-3-1-4-8-14/h1-11,17H,12-13H2/b16-11-
InChIKeyAIAKDUWZCKEZRU-WJDWOHSUSA-N
XLogP1.81
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (Z)-3,4-bis(benzenesulfonyl)but-2-en-1-ol?
The IUPAC name of (Z)-3,4-bis(benzenesulfonyl)but-2-en-1-ol (CID 5389617) is (Z)-3,4-bis(benzenesulfonyl)but-2-en-1-ol.
What is the SMILES notation for (Z)-3,4-bis(benzenesulfonyl)but-2-en-1-ol?
The canonical SMILES for (Z)-3,4-bis(benzenesulfonyl)but-2-en-1-ol is O=S(=O)(C/C(=C/CO)S(=O)(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of (Z)-3,4-bis(benzenesulfonyl)but-2-en-1-ol?
The InChIKey is AIAKDUWZCKEZRU-WJDWOHSUSA-N. The full InChI is InChI=1S/C16H16O5S2/c17-12-11-16(23(20,21)15-9-5-2-6-10-15)13-22(18,19)14-7-3-1-4-8-14/h1-11,17H,12-13H2/b16-11-.
What are the key properties of (Z)-3,4-bis(benzenesulfonyl)but-2-en-1-ol?
(Z)-3,4-bis(benzenesulfonyl)but-2-en-1-ol has a molecular weight of 352.43 g/mol, XLogP of 1.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3,4-bis(benzenesulfonyl)but-2-en-1-ol is sourced from PubChem (CID 5389617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).