(3R)-3-[bis(benzenesulfonyl)methyl]cyclopentadecan-1-one

C28H38O5S2 — CID 51040360

IUPAC(3R)-3-[bis(benzenesulfonyl)methyl]cyclopentadecan-1-one
SMILESO=C1CCCCCCCCCCCC[C@@H](C(S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C28H38O5S2/c29-25-18-12-8-6-4-2-1-3-5-7-11-17-24(23-25)28(34(30,31)26-19-13-9-14-20-26)35(32,33)27-21-15-10-16-22-27/h9-10,13-16,19-22,24,28H,1-8,11-12,17-18,23H2/t24-/m1/s1
InChIKeyNUUFWQDCJNQLLQ-XMMPIXPASA-N
MW518.74 g/mol
LogP6.53
Rot. Bonds5

About (3R)-3-[bis(benzenesulfonyl)methyl]cyclopentadecan-1-one

(3R)-3-[bis(benzenesulfonyl)methyl]cyclopentadecan-1-one (PubChem CID 51040360) has the molecular formula C28H38O5S2 and a molecular weight of 518.74 g/mol. Its IUPAC name is (3R)-3-[bis(benzenesulfonyl)methyl]cyclopentadecan-1-one.

Molecular Properties

Compound Name(3R)-3-[bis(benzenesulfonyl)methyl]cyclopentadecan-1-one
PubChem CID51040360
Molecular FormulaC28H38O5S2
Molecular Weight518.74 g/mol
Exact Mass518.22
IUPAC Name(3R)-3-[bis(benzenesulfonyl)methyl]cyclopentadecan-1-one
SMILESO=C1CCCCCCCCCCCC[C@@H](C(S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C28H38O5S2/c29-25-18-12-8-6-4-2-1-3-5-7-11-17-24(23-25)28(34(30,31)26-19-13-9-14-20-26)35(32,33)27-21-15-10-16-22-27/h9-10,13-16,19-22,24,28H,1-8,11-12,17-18,23H2/t24-/m1/s1
InChIKeyNUUFWQDCJNQLLQ-XMMPIXPASA-N
XLogP6.53
TPSA85.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.74
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[bis(benzenesulfonyl)methyl]cyclopentadecan-1-one?
The IUPAC name of (3R)-3-[bis(benzenesulfonyl)methyl]cyclopentadecan-1-one (CID 51040360) is (3R)-3-[bis(benzenesulfonyl)methyl]cyclopentadecan-1-one.
What is the SMILES notation for (3R)-3-[bis(benzenesulfonyl)methyl]cyclopentadecan-1-one?
The canonical SMILES for (3R)-3-[bis(benzenesulfonyl)methyl]cyclopentadecan-1-one is O=C1CCCCCCCCCCCC[C@@H](C(S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)C1.
What is the InChIKey of (3R)-3-[bis(benzenesulfonyl)methyl]cyclopentadecan-1-one?
The InChIKey is NUUFWQDCJNQLLQ-XMMPIXPASA-N. The full InChI is InChI=1S/C28H38O5S2/c29-25-18-12-8-6-4-2-1-3-5-7-11-17-24(23-25)28(34(30,31)26-19-13-9-14-20-26)35(32,33)27-21-15-10-16-22-27/h9-10,13-16,19-22,24,28H,1-8,11-12,17-18,23H2/t24-/m1/s1.
What are the key properties of (3R)-3-[bis(benzenesulfonyl)methyl]cyclopentadecan-1-one?
(3R)-3-[bis(benzenesulfonyl)methyl]cyclopentadecan-1-one has a molecular weight of 518.74 g/mol, XLogP of 6.53, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[bis(benzenesulfonyl)methyl]cyclopentadecan-1-one is sourced from PubChem (CID 51040360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).