(E,7S)-8,8-bis(benzenesulfonyl)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oct-5-enoic acid

C25H30O8S2 — CID 11489320

IUPAC(E,7S)-8,8-bis(benzenesulfonyl)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oct-5-enoic acid
SMILESCC1(C)OC[C@H]([C@H](/C=C/CCCC(=O)O)C(S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)O1
InChIInChI=1S/C25H30O8S2/c1-25(2)32-18-22(33-25)21(16-10-5-11-17-23(26)27)24(34(28,29)19-12-6-3-7-13-19)35(30,31)20-14-8-4-9-15-20/h3-4,6-10,12-16,21-22,24H,5,11,17-18H2,1-2H3,(H,26,27)/b16-10+/t21-,22+/m0/s1
InChIKeyDQIGDZONHYIKLC-XAYCBPNJSA-N
MW522.64 g/mol
LogP3.84
Rot. Bonds11

About (E,7S)-8,8-bis(benzenesulfonyl)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oct-5-enoic acid

(E,7S)-8,8-bis(benzenesulfonyl)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oct-5-enoic acid (PubChem CID 11489320) has the molecular formula C25H30O8S2 and a molecular weight of 522.64 g/mol. Its IUPAC name is (E,7S)-8,8-bis(benzenesulfonyl)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oct-5-enoic acid.

Molecular Properties

Compound Name(E,7S)-8,8-bis(benzenesulfonyl)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oct-5-enoic acid
PubChem CID11489320
Molecular FormulaC25H30O8S2
Molecular Weight522.64 g/mol
Exact Mass522.14
IUPAC Name(E,7S)-8,8-bis(benzenesulfonyl)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oct-5-enoic acid
SMILESCC1(C)OC[C@H]([C@H](/C=C/CCCC(=O)O)C(S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)O1
InChIInChI=1S/C25H30O8S2/c1-25(2)32-18-22(33-25)21(16-10-5-11-17-23(26)27)24(34(28,29)19-12-6-3-7-13-19)35(30,31)20-14-8-4-9-15-20/h3-4,6-10,12-16,21-22,24H,5,11,17-18H2,1-2H3,(H,26,27)/b16-10+/t21-,22+/m0/s1
InChIKeyDQIGDZONHYIKLC-XAYCBPNJSA-N
XLogP3.84
TPSA124.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.64
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (E,7S)-8,8-bis(benzenesulfonyl)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oct-5-enoic acid with MolForge

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Launch Full Analysis

Related Compounds

3-[2,2-Bis(benzenesulfonyl)ethyl]oxolan-2-one
CID 102289011
Propan-2-yl 2,5-bis(benzenesulfonyl)pentanoate
CID 57294602
2-[4-(Benzenesulfonylmethyl)-2-methyl-1,3-dioxolan-2-yl]acetic acid
CID 140268325
ethyl (3S,4R)-4-(benzenesulfonyl)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methylhept-5-enoate
CID 11122459
ethyl (3R,4S)-4-(benzenesulfonyl)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methylhept-5-enoate
CID 11811676
(4S)-4-[(E)-3,3-bis(benzenesulfonyl)but-1-enyl]oxolan-2-one
CID 12122353
4-[2,2-Bis(benzenesulfonyl)ethyl]-2,2-dimethyl-1,3-dioxolane
CID 56602044
methyl (3S,4R)-4-(benzenesulfonyl)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methylhept-5-enoate
CID 102122701
methyl (3R,4S)-4-(benzenesulfonyl)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methylhept-5-enoate
CID 102122702
ethyl (3R,4S)-4-(benzenesulfonyl)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]hex-5-enoate
CID 102122735
methyl (3S,4R)-4-(benzenesulfonyl)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]hex-5-enoate
CID 102122736
[(R)-benzenesulfonyl-[(4S,5R)-2,2-dimethyl-5-propan-2-yl-1,3-dioxolan-4-yl]methyl] acetate
CID 102241775

Frequently Asked Questions

What is the IUPAC name of (E,7S)-8,8-bis(benzenesulfonyl)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oct-5-enoic acid?
The IUPAC name of (E,7S)-8,8-bis(benzenesulfonyl)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oct-5-enoic acid (CID 11489320) is (E,7S)-8,8-bis(benzenesulfonyl)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oct-5-enoic acid.
What is the SMILES notation for (E,7S)-8,8-bis(benzenesulfonyl)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oct-5-enoic acid?
The canonical SMILES for (E,7S)-8,8-bis(benzenesulfonyl)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oct-5-enoic acid is CC1(C)OC[C@H]([C@H](/C=C/CCCC(=O)O)C(S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)O1.
What is the InChIKey of (E,7S)-8,8-bis(benzenesulfonyl)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oct-5-enoic acid?
The InChIKey is DQIGDZONHYIKLC-XAYCBPNJSA-N. The full InChI is InChI=1S/C25H30O8S2/c1-25(2)32-18-22(33-25)21(16-10-5-11-17-23(26)27)24(34(28,29)19-12-6-3-7-13-19)35(30,31)20-14-8-4-9-15-20/h3-4,6-10,12-16,21-22,24H,5,11,17-18H2,1-2H3,(H,26,27)/b16-10+/t21-,22+/m0/s1.
What are the key properties of (E,7S)-8,8-bis(benzenesulfonyl)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oct-5-enoic acid?
(E,7S)-8,8-bis(benzenesulfonyl)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oct-5-enoic acid has a molecular weight of 522.64 g/mol, XLogP of 3.84, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E,7S)-8,8-bis(benzenesulfonyl)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oct-5-enoic acid is sourced from PubChem (CID 11489320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).