[4-(benzenesulfonyl)-2,2-bis(benzenesulfonyloxymethyl)pent-4-enyl] benzenesulfonate

C31H30O11S4 — CID 89088812

IUPAC[4-(benzenesulfonyl)-2,2-bis(benzenesulfonyloxymethyl)pent-4-enyl] benzenesulfonate
SMILESC=C(CC(COS(=O)(=O)c1ccccc1)(COS(=O)(=O)c1ccccc1)COS(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C31H30O11S4/c1-26(43(32,33)27-14-6-2-7-15-27)22-31(23-40-44(34,35)28-16-8-3-9-17-28,24-41-45(36,37)29-18-10-4-11-19-29)25-42-46(38,39)30-20-12-5-13-21-30/h2-21H,1,22-25H2
InChIKeyHICAOYOAIFVYGQ-UHFFFAOYSA-N
MW706.84 g/mol
LogP4.57
Rot. Bonds16

About [4-(benzenesulfonyl)-2,2-bis(benzenesulfonyloxymethyl)pent-4-enyl] benzenesulfonate

[4-(benzenesulfonyl)-2,2-bis(benzenesulfonyloxymethyl)pent-4-enyl] benzenesulfonate (PubChem CID 89088812) has the molecular formula C31H30O11S4 and a molecular weight of 706.84 g/mol. Its IUPAC name is [4-(benzenesulfonyl)-2,2-bis(benzenesulfonyloxymethyl)pent-4-enyl] benzenesulfonate.

Molecular Properties

Compound Name[4-(benzenesulfonyl)-2,2-bis(benzenesulfonyloxymethyl)pent-4-enyl] benzenesulfonate
PubChem CID89088812
Molecular FormulaC31H30O11S4
Molecular Weight706.84 g/mol
Exact Mass706.07
IUPAC Name[4-(benzenesulfonyl)-2,2-bis(benzenesulfonyloxymethyl)pent-4-enyl] benzenesulfonate
SMILESC=C(CC(COS(=O)(=O)c1ccccc1)(COS(=O)(=O)c1ccccc1)COS(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C31H30O11S4/c1-26(43(32,33)27-14-6-2-7-15-27)22-31(23-40-44(34,35)28-16-8-3-9-17-28,24-41-45(36,37)29-18-10-4-11-19-29)25-42-46(38,39)30-20-12-5-13-21-30/h2-21H,1,22-25H2
InChIKeyHICAOYOAIFVYGQ-UHFFFAOYSA-N
XLogP4.57
TPSA164.25 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.84
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

3-[(Phenylsulfonyl)oxy]-2,2-bis{[(phenylsulfonyl)oxy]methyl}propyl benzenesulfonate
CID 238874
1,3-Propanediol, 2-methyl-2-[[(phenylsulfonyl)oxy]methyl]-, 1,3-dibenzenesulfonate
CID 21103015
2,2,3-Tris(benzenesulfonyloxy)propyl benzenesulfonate
CID 322943
2,3,4-Tris(benzenesulfonyloxy)butyl benzenesulfonate
CID 13380532
[(2R,3S)-2,3,4-tris(benzenesulfonyloxy)butyl] benzenesulfonate
CID 13380534
Benzenesulfonic acid;benzenesulfonylbenzene
CID 19733525
2,2-Bis(benzenesulfonyloxymethyl)butyl benzenesulfonate
CID 21103024
Benzenesulfonylbenzene;sulfane
CID 21271998
Benzenesulfonate;triphenylsulfanium
CID 21954546
(Triphenyl-lambda4-sulfanyl) benzenesulfonate
CID 57223913
[2-(Benzenesulfonylmethyl)-3-(benzenesulfonyloxy)propyl] benzenesulfonate
CID 60059408
CID 70981865
CID 70981865

Frequently Asked Questions

What is the IUPAC name of [4-(benzenesulfonyl)-2,2-bis(benzenesulfonyloxymethyl)pent-4-enyl] benzenesulfonate?
The IUPAC name of [4-(benzenesulfonyl)-2,2-bis(benzenesulfonyloxymethyl)pent-4-enyl] benzenesulfonate (CID 89088812) is [4-(benzenesulfonyl)-2,2-bis(benzenesulfonyloxymethyl)pent-4-enyl] benzenesulfonate.
What is the SMILES notation for [4-(benzenesulfonyl)-2,2-bis(benzenesulfonyloxymethyl)pent-4-enyl] benzenesulfonate?
The canonical SMILES for [4-(benzenesulfonyl)-2,2-bis(benzenesulfonyloxymethyl)pent-4-enyl] benzenesulfonate is C=C(CC(COS(=O)(=O)c1ccccc1)(COS(=O)(=O)c1ccccc1)COS(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of [4-(benzenesulfonyl)-2,2-bis(benzenesulfonyloxymethyl)pent-4-enyl] benzenesulfonate?
The InChIKey is HICAOYOAIFVYGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30O11S4/c1-26(43(32,33)27-14-6-2-7-15-27)22-31(23-40-44(34,35)28-16-8-3-9-17-28,24-41-45(36,37)29-18-10-4-11-19-29)25-42-46(38,39)30-20-12-5-13-21-30/h2-21H,1,22-25H2.
What are the key properties of [4-(benzenesulfonyl)-2,2-bis(benzenesulfonyloxymethyl)pent-4-enyl] benzenesulfonate?
[4-(benzenesulfonyl)-2,2-bis(benzenesulfonyloxymethyl)pent-4-enyl] benzenesulfonate has a molecular weight of 706.84 g/mol, XLogP of 4.57, 16 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(benzenesulfonyl)-2,2-bis(benzenesulfonyloxymethyl)pent-4-enyl] benzenesulfonate is sourced from PubChem (CID 89088812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).