(4S)-3-decyl-3-fluoro-4-methylcyclohexa-1,5-diene-1-sulfonic acid

C17H29FO3S — CID 154422840

IUPAC(4S)-3-decyl-3-fluoro-4-methylcyclohexa-1,5-diene-1-sulfonic acid
SMILESCCCCCCCCCCC1(F)C=C(S(=O)(=O)O)C=C[C@@H]1C
InChIInChI=1S/C17H29FO3S/c1-3-4-5-6-7-8-9-10-13-17(18)14-16(22(19,20)21)12-11-15(17)2/h11-12,14-15H,3-10,13H2,1-2H3,(H,19,20,21)/t15-,17?/m0/s1
InChIKeyYCNAKNIZPALTQK-MYJWUSKBSA-N
MW332.48 g/mol
LogP5.20
Rot. Bonds10

About (4S)-3-decyl-3-fluoro-4-methylcyclohexa-1,5-diene-1-sulfonic acid

(4S)-3-decyl-3-fluoro-4-methylcyclohexa-1,5-diene-1-sulfonic acid (PubChem CID 154422840) has the molecular formula C17H29FO3S and a molecular weight of 332.48 g/mol. Its IUPAC name is (4S)-3-decyl-3-fluoro-4-methylcyclohexa-1,5-diene-1-sulfonic acid.

Molecular Properties

Compound Name(4S)-3-decyl-3-fluoro-4-methylcyclohexa-1,5-diene-1-sulfonic acid
PubChem CID154422840
Molecular FormulaC17H29FO3S
Molecular Weight332.48 g/mol
Exact Mass332.18
IUPAC Name(4S)-3-decyl-3-fluoro-4-methylcyclohexa-1,5-diene-1-sulfonic acid
SMILESCCCCCCCCCCC1(F)C=C(S(=O)(=O)O)C=C[C@@H]1C
InChIInChI=1S/C17H29FO3S/c1-3-4-5-6-7-8-9-10-13-17(18)14-16(22(19,20)21)12-11-15(17)2/h11-12,14-15H,3-10,13H2,1-2H3,(H,19,20,21)/t15-,17?/m0/s1
InChIKeyYCNAKNIZPALTQK-MYJWUSKBSA-N
XLogP5.20
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.48
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

6-Fluoro-4-methyl-1-octylcyclohexa-2,4-diene-1-sulfonic acid
CID 21616135
3-Fluoro-2,4,6-tri(propan-2-yl)cyclohexa-1,3-diene-1-sulfonic acid
CID 58734799
3,4-Difluoro-1,6-dipentylcyclohexa-2,4-diene-1-sulfonamide
CID 70012716
1-Methyl-6-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)cyclohexa-2,4-diene-1-sulfonic acid
CID 87324701
4-Methyl-4-(5,5,6,6,7,7,8,8,8-nonafluorooctyl)cyclohexa-1,5-diene-1-sulfonic acid
CID 88036725
(1R,6S)-6-(2-fluorooctyl)-1,4-dimethylcyclohexa-2,4-diene-1-sulfonic acid
CID 88511182
6-Fluoro-6-octadecylcyclohexa-2,4-diene-1-sulfonic acid
CID 88760712
3,5-Difluoro-2,4,6-tri(propan-2-yl)cyclohexa-1,3-diene-1-sulfonic acid
CID 88917148
1-(1,2,3,5,6,7,8,8a,9,9a-Decahydroanthracen-1-yl)-2-fluoropropane-2-sulfonic acid
CID 88917228
(4R)-3-decyl-3-fluoro-4-methylcyclohexa-1,5-diene-1-sulfonic acid
CID 154419763
1-(3,3-Difluorocyclobutyl)-4,6-dimethylcyclohexa-2,4-diene-1-sulfonic acid
CID 175133144
3,4-Di-(paradisulfophenyl)-hexane
CID 129818729

Frequently Asked Questions

What is the IUPAC name of (4S)-3-decyl-3-fluoro-4-methylcyclohexa-1,5-diene-1-sulfonic acid?
The IUPAC name of (4S)-3-decyl-3-fluoro-4-methylcyclohexa-1,5-diene-1-sulfonic acid (CID 154422840) is (4S)-3-decyl-3-fluoro-4-methylcyclohexa-1,5-diene-1-sulfonic acid.
What is the SMILES notation for (4S)-3-decyl-3-fluoro-4-methylcyclohexa-1,5-diene-1-sulfonic acid?
The canonical SMILES for (4S)-3-decyl-3-fluoro-4-methylcyclohexa-1,5-diene-1-sulfonic acid is CCCCCCCCCCC1(F)C=C(S(=O)(=O)O)C=C[C@@H]1C.
What is the InChIKey of (4S)-3-decyl-3-fluoro-4-methylcyclohexa-1,5-diene-1-sulfonic acid?
The InChIKey is YCNAKNIZPALTQK-MYJWUSKBSA-N. The full InChI is InChI=1S/C17H29FO3S/c1-3-4-5-6-7-8-9-10-13-17(18)14-16(22(19,20)21)12-11-15(17)2/h11-12,14-15H,3-10,13H2,1-2H3,(H,19,20,21)/t15-,17?/m0/s1.
What are the key properties of (4S)-3-decyl-3-fluoro-4-methylcyclohexa-1,5-diene-1-sulfonic acid?
(4S)-3-decyl-3-fluoro-4-methylcyclohexa-1,5-diene-1-sulfonic acid has a molecular weight of 332.48 g/mol, XLogP of 5.20, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-decyl-3-fluoro-4-methylcyclohexa-1,5-diene-1-sulfonic acid is sourced from PubChem (CID 154422840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).