(2S,3S)-2-[2,2-bis(benzenesulfonyl)ethyl]-3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)hexane-1,6-diol

C30H29F17O6S3 — CID 134961280

IUPAC(2S,3S)-2-[2,2-bis(benzenesulfonyl)ethyl]-3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)hexane-1,6-diol
SMILESO=S(=O)(c1ccccc1)C(C[C@@H](CO)[C@H](CCCO)SCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)S(=O)(=O)c1ccccc1
InChIInChI=1S/C30H29F17O6S3/c31-23(32,24(33,34)25(35,36)26(37,38)27(39,40)28(41,42)29(43,44)30(45,46)47)13-15-54-21(12-7-14-48)18(17-49)16-22(55(50,51)19-8-3-1-4-9-19)56(52,53)20-10-5-2-6-11-20/h1-6,8-11,18,21-22,48-49H,7,12-17H2/t18-,21-/m0/s1
InChIKeyFCZAYSQIWGUCDQ-RXVVDRJESA-N
MW904.72 g/mol
LogP8.53
Rot. Bonds21

About (2S,3S)-2-[2,2-bis(benzenesulfonyl)ethyl]-3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)hexane-1,6-diol

(2S,3S)-2-[2,2-bis(benzenesulfonyl)ethyl]-3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)hexane-1,6-diol (PubChem CID 134961280) has the molecular formula C30H29F17O6S3 and a molecular weight of 904.72 g/mol. Its IUPAC name is (2S,3S)-2-[2,2-bis(benzenesulfonyl)ethyl]-3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)hexane-1,6-diol.

Molecular Properties

Compound Name(2S,3S)-2-[2,2-bis(benzenesulfonyl)ethyl]-3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)hexane-1,6-diol
PubChem CID134961280
Molecular FormulaC30H29F17O6S3
Molecular Weight904.72 g/mol
Exact Mass904.09
IUPAC Name(2S,3S)-2-[2,2-bis(benzenesulfonyl)ethyl]-3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)hexane-1,6-diol
SMILESO=S(=O)(c1ccccc1)C(C[C@@H](CO)[C@H](CCCO)SCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)S(=O)(=O)c1ccccc1
InChIInChI=1S/C30H29F17O6S3/c31-23(32,24(33,34)25(35,36)26(37,38)27(39,40)28(41,42)29(43,44)30(45,46)47)13-15-54-21(12-7-14-48)18(17-49)16-22(55(50,51)19-8-3-1-4-9-19)56(52,53)20-10-5-2-6-11-20/h1-6,8-11,18,21-22,48-49H,7,12-17H2/t18-,21-/m0/s1
InChIKeyFCZAYSQIWGUCDQ-RXVVDRJESA-N
XLogP8.53
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500904.72
LogP ≤ 58.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S,3S)-2-[2,2-bis(benzenesulfonyl)ethyl]-3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)hexane-1,6-diol with MolForge

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Related Compounds

(2Z)-2-(5-fluoro-2-{2-(phenylsulfonyl)ethyl}benzyl)but-2-ene-1,4-diol
CID 71662018
(3S)-4,4-bis(benzenesulfonyl)-4-fluoro-3-phenylbutan-1-ol
CID 101481379
(3R)-3-[bis(benzenesulfonyl)-fluoromethyl]hexan-1-ol
CID 101483657
(3S)-4,4-bis(benzenesulfonyl)-4-fluoro-3-[4-(trifluoromethyl)phenyl]butan-1-ol
CID 101483661
2,2-Bis(benzenesulfonyl)-1-cyclohexyl-2-fluoroethanol
CID 101783929
1,1-Bis(benzenesulfonyl)-1-fluoro-4-phenylbutan-2-ol
CID 101783932
(2R,3S)-2-[2,2-bis(benzenesulfonyl)ethyl]-3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)hexane-1,6-diol
CID 134960853
(2R,3R)-2-[2,2-bis(benzenesulfonyl)ethyl]-3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)hexane-1,6-diol
CID 134961152
(2S,3R)-2-[2,2-bis(benzenesulfonyl)ethyl]-3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)hexane-1,6-diol
CID 134961153
(Z)-5-cyclohexyl-5-(4-fluorophenyl)sulfonylpent-3-en-1-ol
CID 134968160
(3S)-4,4-bis(benzenesulfonyl)-4-fluoro-3-(2-fluorophenyl)butan-1-ol
CID 135055116
trans-(1R,2R)-2-[bis(benzenesulfonyl)-fluoromethyl]cyclohexan-1-ol
CID 135070507

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[2,2-bis(benzenesulfonyl)ethyl]-3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)hexane-1,6-diol?
The IUPAC name of (2S,3S)-2-[2,2-bis(benzenesulfonyl)ethyl]-3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)hexane-1,6-diol (CID 134961280) is (2S,3S)-2-[2,2-bis(benzenesulfonyl)ethyl]-3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)hexane-1,6-diol.
What is the SMILES notation for (2S,3S)-2-[2,2-bis(benzenesulfonyl)ethyl]-3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)hexane-1,6-diol?
The canonical SMILES for (2S,3S)-2-[2,2-bis(benzenesulfonyl)ethyl]-3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)hexane-1,6-diol is O=S(=O)(c1ccccc1)C(C[C@@H](CO)[C@H](CCCO)SCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)S(=O)(=O)c1ccccc1.
What is the InChIKey of (2S,3S)-2-[2,2-bis(benzenesulfonyl)ethyl]-3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)hexane-1,6-diol?
The InChIKey is FCZAYSQIWGUCDQ-RXVVDRJESA-N. The full InChI is InChI=1S/C30H29F17O6S3/c31-23(32,24(33,34)25(35,36)26(37,38)27(39,40)28(41,42)29(43,44)30(45,46)47)13-15-54-21(12-7-14-48)18(17-49)16-22(55(50,51)19-8-3-1-4-9-19)56(52,53)20-10-5-2-6-11-20/h1-6,8-11,18,21-22,48-49H,7,12-17H2/t18-,21-/m0/s1.
What are the key properties of (2S,3S)-2-[2,2-bis(benzenesulfonyl)ethyl]-3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)hexane-1,6-diol?
(2S,3S)-2-[2,2-bis(benzenesulfonyl)ethyl]-3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)hexane-1,6-diol has a molecular weight of 904.72 g/mol, XLogP of 8.53, 21 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[2,2-bis(benzenesulfonyl)ethyl]-3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)hexane-1,6-diol is sourced from PubChem (CID 134961280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).